NP-MRD: Showing NP-Card for Rutin (NP0000213)

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Record Information

Version

2.0

Created at

2006-05-22 15:12:44 UTC

Updated at

2024-09-03 04:16:57 UTC

NP-MRD ID

NP0000213

Natural Product DOI

https://doi.org/10.57994/0870

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rutin

Description

Rutin is a flavonoid known to have a variety of biological activities including antiallergic, anti-inflammatory, antiproliferative, and anticarcinogenic properties. A large number of flavonoids, mostly O-glycosides, are polyphenolic compounds of natural origin that are present in most fruits and vegetables. The average intake of the compounds by humans on a normal diet is more than 1 g per day. Although flavonoids are devoid of classical nutritional value, they are increasingly viewed as beneficial dietary components that act as potential protectors against human diseases such as coronary heart disease, cancers, and inflammatory bowel disease. Rutin acts as a quercetin deliverer to the large intestine; moreover, quercetin is extensively metabolized in the large intestine, which suggests that quercetin liberated from rutin and/or its colonic metabolites may play a role. Rutin's anti-inflammatory actions are mediated through a molecular mechanism that underlies the quercetin-mediated therapeutic effects: Quercetin-mediated inhibition of tumor necrosis factor-alpha (TNF-alpha)-induced nuclear factor kappa B (NFkB) activation. TNF-alpha-induced NFkB activity plays a central role in the production of pro-inflammatory mediators involved in progression of gut inflammation. (PMID: 16132362 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306192123563D          

 73 77  0  0  0  0            999 V2000
   -5.0337   -3.3383    3.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949   -2.2170    2.7099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6421   -1.4196    3.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -0.3229    3.1661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8752   -0.7780    2.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -1.0784    2.9841 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3236   -1.6592    1.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4850   -0.7094    0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566   -1.2293   -0.1937 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3504   -0.2115   -1.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -0.4687   -2.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    0.2591   -2.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    1.4164   -1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    2.4378   -1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980    3.5572   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1046    0.7744   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -0.6138   -5.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331   -3.1799   -8.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -3.8755   -7.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120   -3.4139   -4.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -0.6453    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -2.0001   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -3.5003    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207   -2.8429    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -1.0532    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -3.1960    3.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    1.4376    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107    1.6198    3.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -0.5072    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    1.1474    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1064   -1.0368    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2516   -1.5283    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0  0  0  0
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 36  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 30 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 32 33  1  0  0  0  0
  4  5  1  0  0  0  0
 12 21  1  0  0  0  0
 16 17  1  0  0  0  0
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  2  1  1  0  0  0  0
 38 39  1  0  0  0  0
  7  6  1  0  0  0  0
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 39 69  1  0  0  0  0
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  4 48  1  1  0  0  0
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 38 68  1  6  0  0  0
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 28 61  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 20 57  1  0  0  0  0
  9 52  1  6  0  0  0
 36 66  1  1  0  0  0
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 35 65  1  0  0  0  0
 32 62  1  1  0  0  0
  6 49  1  0  0  0  0
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  7 51  1  6  0  0  0
 33 63  1  0  0  0  0
 17 55  1  0  0  0  0
 19 56  1  0  0  0  0
M  END

HMDB0003249
     RDKit          3D
Rutin
 73 77  0  0  0  0  0  0  0  0999 V2000
    5.3025   -1.2290   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444   -0.7008   -0.2014 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2802   -0.4694    0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008    0.5312    0.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5004    0.6125    1.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.5340    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -0.7396    1.5559 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0884   -0.5313    1.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.5191    0.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8025    0.3619    0.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -0.0853    0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731    0.3618   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904    1.3295   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    2.1592   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399    3.0224   -2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221    3.0573   -3.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    3.9525   -4.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    2.2262   -3.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895    2.2719   -4.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876    1.3754   -2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122   -0.1452   -0.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -1.0046    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8829   -1.4372    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4177   -2.3494    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7099   -2.7852    1.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4027   -2.3982    2.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8135   -0.3562   -1.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -1.1268   -0.8890 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8179   -1.5215    0.3733 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5196   -2.9036    0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    1.8314    0.6346 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3543    2.9471    0.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    1.7722   -0.5307 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4194    1.8860   -1.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8863    0.4856   -0.5630 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9375    0.5767    0.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183   -1.5855   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6885   -0.4649   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742   -2.1417   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630   -1.5254    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8110    0.4405   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666    0.8962    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    1.3817    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -1.4034    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1653    0.7117   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4547   -1.0573   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4566   -2.2538    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1719   -3.5464    2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494   -2.7427    3.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    0.8808   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -1.1370   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -2.0608   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -1.4299   -2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -1.5537    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -3.0994    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    1.8899    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    3.1669    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    2.5963   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    2.8339   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    0.3419   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5693    0.3856    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  4 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  2  1  0
 36  7  1  0
 30 11  1  0
 20 13  1  0
 29 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  1
  4 48  1  6
  6 49  1  0
  6 50  1  0
  7 51  1  1
  9 52  1  6
 14 53  1  0
 15 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 32 62  1  1
 33 63  1  0
 34 64  1  6
 35 65  1  0
 36 66  1  6
 37 67  1  0
 38 68  1  1
 39 69  1  0
 40 70  1  1
 41 71  1  0
 42 72  1  6
 43 73  1  0
M  END


  Mrv1652306192123563D          

 73 77  0  0  0  0            999 V2000
   -5.0337   -3.3383    3.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949   -2.2170    2.7099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6421   -1.4196    3.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -0.3229    3.1661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8752   -0.7780    2.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -1.0784    2.9841 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3236   -1.6592    1.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4850   -0.7094    0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566   -1.2293   -0.1937 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3504   -0.2115   -1.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -0.4687   -2.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    0.2591   -2.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    1.4164   -1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    2.4378   -1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980    3.5572   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433    3.6603   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    4.7549    0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    2.6617   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491    2.8306   -0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968    1.5425   -1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073    0.0009   -3.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -1.0220   -4.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -1.2386   -5.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -2.2630   -6.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   -2.4406   -7.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -3.0748   -6.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -2.8527   -5.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -3.6815   -5.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -1.8266   -4.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -1.5673   -3.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153   -2.2411   -3.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871   -1.5652    0.2795 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4807   -2.2291   -0.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -2.4965    1.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9386   -2.6711    2.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -1.9616    2.5779 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5806   -2.9270    3.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256    0.6206    2.3684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8502    1.2272    3.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197   -0.1712    1.2599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4636    0.6778    0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2569   -1.3814    1.8477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7976   -2.1629    0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369   -3.9160    4.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216   -4.0203    2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7911   -2.9318    4.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342   -2.6882    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    0.2348    4.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -1.7944    3.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576   -0.1471    3.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -2.5704    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -2.1364   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101    2.3794   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    4.3426   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611    4.6299    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096    1.9645   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046    0.7744   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -0.6138   -5.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331   -3.1799   -8.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -3.8755   -7.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120   -3.4139   -4.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -0.6453    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -2.0001   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -3.5003    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207   -2.8429    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -1.0532    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -3.1960    3.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    1.4376    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107    1.6198    3.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -0.5072    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    1.1474    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1064   -1.0368    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2516   -1.5283    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 30 31  2  0  0  0  0
 42 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  1  0  0  0  0
 40 38  1  0  0  0  0
 13 14  2  0  0  0  0
 26 27  1  0  0  0  0
 14 15  1  0  0  0  0
 27 29  2  0  0  0  0
 15 16  2  0  0  0  0
 38  4  1  0  0  0  0
 16 18  1  0  0  0  0
 22 23  2  0  0  0  0
 18 20  2  0  0  0  0
 20 13  1  0  0  0  0
 23 24  1  0  0  0  0
 22 29  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 42  1  0  0  0  0
 22 21  1  0  0  0  0
 29 30  1  0  0  0  0
  9 32  1  0  0  0  0
 32 34  1  0  0  0  0
 34 36  1  0  0  0  0
 36  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 36 37  1  0  0  0  0
 34 35  1  0  0  0  0
 30 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 32 33  1  0  0  0  0
  4  5  1  0  0  0  0
 12 21  1  0  0  0  0
 16 17  1  0  0  0  0
 40 41  1  0  0  0  0
 18 19  1  0  0  0  0
 42 43  1  0  0  0  0
  2  1  1  0  0  0  0
 38 39  1  0  0  0  0
  7  6  1  0  0  0  0
  9 10  1  0  0  0  0
 39 69  1  0  0  0  0
 43 73  1  0  0  0  0
 42 72  1  1  0  0  0
  4 48  1  1  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  6  0  0  0
 38 68  1  6  0  0  0
 40 70  1  6  0  0  0
 41 71  1  0  0  0  0
 26 60  1  0  0  0  0
 23 58  1  0  0  0  0
 25 59  1  0  0  0  0
 28 61  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 20 57  1  0  0  0  0
  9 52  1  6  0  0  0
 36 66  1  1  0  0  0
 37 67  1  0  0  0  0
 34 64  1  6  0  0  0
 35 65  1  0  0  0  0
 32 62  1  1  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  6  0  0  0
 33 63  1  0  0  0  0
 17 55  1  0  0  0  0
 19 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C(OC2=C1[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

> <INCHI_KEY>
IKGXIBQEEMLURG-NVPNHPEKSA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.5175

> <EXACT_MASS>
610.153384912

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.078103361322206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.8687609749999999

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872507279445984

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405087704667

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
140.14509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
troxerutin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003249
     RDKit          3D
Rutin
 73 77  0  0  0  0  0  0  0  0999 V2000
    5.3025   -1.2290   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444   -0.7008   -0.2014 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2802   -0.4694    0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008    0.5312    0.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5004    0.6125    1.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.5340    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -0.7396    1.5559 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0884   -0.5313    1.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.5191    0.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8025    0.3619    0.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -0.0853    0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731    0.3618   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904    1.3295   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    2.1592   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399    3.0224   -2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221    3.0573   -3.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    3.9525   -4.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    2.2262   -3.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895    2.2719   -4.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876    1.3754   -2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122   -0.1452   -0.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -1.0046    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8829   -1.4372    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4177   -2.3494    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7099   -2.7852    1.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7216   -2.8387    2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4027   -2.3982    2.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447   -2.9093    3.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656   -1.4815    1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910   -1.0182    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -1.3594    2.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -0.1399   -0.6501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8135   -0.3562   -1.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -1.1268   -0.8890 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9565   -0.6546   -1.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -1.5215    0.3733 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5196   -2.9036    0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    1.8314    0.6346 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3543    2.9471    0.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    1.7722   -0.5307 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4194    1.8860   -1.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8863    0.4856   -0.5630 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9375    0.5767    0.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183   -1.5855   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6885   -0.4649   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742   -2.1417   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630   -1.5254    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8110    0.4405   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666    0.8962    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    1.3817    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -1.4034    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -1.5456    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    2.1528   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    3.6564   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    3.9584   -5.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099    1.6637   -4.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653    0.7117   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4547   -1.0573   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4566   -2.2538    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1719   -3.5464    2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494   -2.7427    3.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    0.8808   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -1.1370   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -2.0608   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -1.4299   -2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -1.5537    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -3.0994    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    1.8899    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    3.1669    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    2.5963   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    2.8339   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    0.3419   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5693    0.3856    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  4 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  2  1  0
 36  7  1  0
 30 11  1  0
 20 13  1  0
 29 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  1
  4 48  1  6
  6 49  1  0
  6 50  1  0
  7 51  1  1
  9 52  1  6
 14 53  1  0
 15 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 32 62  1  1
 33 63  1  0
 34 64  1  6
 35 65  1  0
 36 66  1  6
 37 67  1  0
 38 68  1  1
 39 69  1  0
 40 70  1  1
 41 71  1  0
 42 72  1  6
 43 73  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.034  -3.338   3.434  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.295  -2.217   2.710  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.642  -1.420   3.710  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.905  -0.323   3.166  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.875  -0.778   2.300  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.655  -1.078   2.984  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.324  -1.659   1.956  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.485  -0.709   0.889  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.257  -1.229  -0.194  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.350  -0.212  -1.206  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.519  -0.469  -2.280  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.576   0.259  -2.580  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.034   1.416  -1.779  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.146   2.438  -1.395  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.598   3.557  -0.691  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.943   3.660  -0.380  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.392   4.755   0.302  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.838   2.662  -0.751  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.149   2.831  -0.398  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.397   1.543  -1.448  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.407   0.001  -3.662  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.090  -1.022  -4.517  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.950  -1.239  -5.592  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.677  -2.263  -6.494  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.544  -2.441  -7.531  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.557  -3.075  -6.340  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.299  -2.853  -5.263  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.383  -3.682  -5.163  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.032  -1.827  -4.350  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.905  -1.567  -3.202  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.915  -2.241  -3.008  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.687  -1.565   0.280  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.481  -2.229  -0.719  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.627  -2.497   1.493  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.939  -2.671   2.054  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.689  -1.962   2.578  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.581  -2.927   3.624  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.826   0.621   2.368  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.850   1.227   3.179  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.520  -0.171   1.260  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.464   0.678   0.569  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.257  -1.381   1.848  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.798  -2.163   0.776  0.00  0.00           O+0
HETATM   44  H   UNK     0      -4.337  -3.916   4.051  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.522  -4.020   2.732  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.791  -2.932   4.114  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.534  -2.688   2.074  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.486   0.235   4.012  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.848  -1.794   3.790  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.258  -0.147   3.404  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.132  -2.570   1.545  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.771  -2.136  -0.581  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.910   2.379  -1.653  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.092   4.343  -0.399  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.361   4.630   0.347  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.610   1.964  -0.450  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.105   0.774  -1.747  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.829  -0.614  -5.731  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.233  -3.180  -8.081  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.336  -3.876  -7.039  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.912  -3.414  -4.379  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.225  -0.645   0.538  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.118  -2.000  -1.603  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.307  -3.500   1.185  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.521  -2.843   1.285  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.122  -1.053   3.015  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.502  -3.196   3.821  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.245   1.438   1.928  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.411   1.620   3.956  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.801  -0.507   0.504  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.934   1.147   1.295  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.106  -1.037   2.450  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.252  -1.528   0.189  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3   42    1   47                                             
CONECT    3    4    2                                                       
CONECT    4   38    3    5   48                                             
CONECT    5    6    4                                                       
CONECT    6    5    7   49   50                                             
CONECT    7   36    8    6   51                                             
CONECT    8    7    9                                                       
CONECT    9   32    8   10   52                                             
CONECT   10   11    9                                                       
CONECT   11   30   10   12                                                  
CONECT   12   13   11   21                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   53                                                  
CONECT   15   14   16   54                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   55                                                       
CONECT   18   16   20   19                                                  
CONECT   19   18   56                                                       
CONECT   20   18   13   57                                                  
CONECT   21   22   12                                                       
CONECT   22   23   29   21                                                  
CONECT   23   22   24   58                                                  
CONECT   24   25   26   23                                                  
CONECT   25   24   59                                                       
CONECT   26   24   27   60                                                  
CONECT   27   28   26   29                                                  
CONECT   28   27   61                                                       
CONECT   29   27   22   30                                                  
CONECT   30   31   29   11                                                  
CONECT   31   30                                                            
CONECT   32    9   34   33   62                                             
CONECT   33   32   63                                                       
CONECT   34   32   36   35   64                                             
CONECT   35   34   65                                                       
CONECT   36   34    7   37   66                                             
CONECT   37   36   67                                                       
CONECT   38   40    4   39   68                                             
CONECT   39   38   69                                                       
CONECT   40   42   38   41   70                                             
CONECT   41   40   71                                                       
CONECT   42   40    2   43   72                                             
CONECT   43   42   73                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    4                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    9                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   23                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   28                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
CONECT   66   36                                                            
CONECT   67   37                                                            
CONECT   68   38                                                            
CONECT   69   39                                                            
CONECT   70   40                                                            
CONECT   71   41                                                            
CONECT   72   42                                                            
CONECT   73   43                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

COMPND    HMDB0003249
HETATM    1  C1  UNL     1       5.302  -1.229  -1.408  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.044  -0.701  -0.201  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.280  -0.469   0.903  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.301   0.531   0.707  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.500   0.613   1.769  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.186   0.534   1.818  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.447  -0.740   1.556  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.088  -0.531   1.695  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.700  -0.519   0.590  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.803   0.362   0.971  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.124  -0.085   0.814  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.873   0.362  -0.219  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.490   1.329  -1.242  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.425   2.159  -1.170  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.140   3.022  -2.217  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.922   3.057  -3.337  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.589   3.952  -4.371  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.010   2.226  -3.435  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.789   2.272  -4.570  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.288   1.375  -2.401  1.00  0.00           C  
HETATM   21  O7  UNL     1      -5.112  -0.145  -0.298  1.00  0.00           O  
HETATM   22  C15 UNL     1      -5.588  -1.005   0.548  1.00  0.00           C  
HETATM   23  C16 UNL     1      -6.883  -1.437   0.338  1.00  0.00           C  
HETATM   24  C17 UNL     1      -7.418  -2.349   1.220  1.00  0.00           C  
HETATM   25  O8  UNL     1      -8.710  -2.785   1.015  1.00  0.00           O  
HETATM   26  C18 UNL     1      -6.722  -2.839   2.287  1.00  0.00           C  
HETATM   27  C19 UNL     1      -5.403  -2.398   2.502  1.00  0.00           C  
HETATM   28  O9  UNL     1      -4.745  -2.909   3.576  1.00  0.00           O  
HETATM   29  C20 UNL     1      -4.866  -1.482   1.615  1.00  0.00           C  
HETATM   30  C21 UNL     1      -3.591  -1.018   1.769  1.00  0.00           C  
HETATM   31  O10 UNL     1      -2.826  -1.359   2.681  1.00  0.00           O  
HETATM   32  C22 UNL     1      -0.010  -0.140  -0.650  1.00  0.00           C  
HETATM   33  O11 UNL     1      -0.813  -0.356  -1.804  1.00  0.00           O  
HETATM   34  C23 UNL     1       1.146  -1.127  -0.889  1.00  0.00           C  
HETATM   35  O12 UNL     1       1.957  -0.655  -1.894  1.00  0.00           O  
HETATM   36  C24 UNL     1       1.818  -1.521   0.373  1.00  0.00           C  
HETATM   37  O13 UNL     1       1.520  -2.904   0.677  1.00  0.00           O  
HETATM   38  C25 UNL     1       5.153   1.831   0.635  1.00  0.00           C  
HETATM   39  O14 UNL     1       4.354   2.947   0.549  1.00  0.00           O  
HETATM   40  C26 UNL     1       6.080   1.772  -0.531  1.00  0.00           C  
HETATM   41  O15 UNL     1       5.419   1.886  -1.746  1.00  0.00           O  
HETATM   42  C27 UNL     1       6.886   0.486  -0.563  1.00  0.00           C  
HETATM   43  O16 UNL     1       7.937   0.577   0.331  1.00  0.00           O  
HETATM   44  H1  UNL     1       6.118  -1.585  -2.109  1.00  0.00           H  
HETATM   45  H2  UNL     1       4.689  -0.465  -1.919  1.00  0.00           H  
HETATM   46  H3  UNL     1       4.774  -2.142  -1.115  1.00  0.00           H  
HETATM   47  H4  UNL     1       6.763  -1.525   0.078  1.00  0.00           H  
HETATM   48  H5  UNL     1       3.811   0.440  -0.252  1.00  0.00           H  
HETATM   49  H6  UNL     1       1.867   0.896   2.871  1.00  0.00           H  
HETATM   50  H7  UNL     1       1.705   1.382   1.187  1.00  0.00           H  
HETATM   51  H8  UNL     1       1.700  -1.403   2.461  1.00  0.00           H  
HETATM   52  H9  UNL     1      -1.164  -1.546   0.401  1.00  0.00           H  
HETATM   53  H10 UNL     1      -1.796   2.153  -0.279  1.00  0.00           H  
HETATM   54  H11 UNL     1      -1.264   3.656  -2.079  1.00  0.00           H  
HETATM   55  H12 UNL     1      -3.187   3.958  -5.193  1.00  0.00           H  
HETATM   56  H13 UNL     1      -5.610   1.664  -4.679  1.00  0.00           H  
HETATM   57  H14 UNL     1      -5.165   0.712  -2.493  1.00  0.00           H  
HETATM   58  H15 UNL     1      -7.455  -1.057  -0.509  1.00  0.00           H  
HETATM   59  H16 UNL     1      -9.457  -2.254   1.461  1.00  0.00           H  
HETATM   60  H17 UNL     1      -7.172  -3.546   2.953  1.00  0.00           H  
HETATM   61  H18 UNL     1      -3.849  -2.743   3.895  1.00  0.00           H  
HETATM   62  H19 UNL     1       0.360   0.881  -0.716  1.00  0.00           H  
HETATM   63  H20 UNL     1      -1.411  -1.137  -1.661  1.00  0.00           H  
HETATM   64  H21 UNL     1       0.639  -2.061  -1.288  1.00  0.00           H  
HETATM   65  H22 UNL     1       2.301  -1.430  -2.406  1.00  0.00           H  
HETATM   66  H23 UNL     1       2.903  -1.554   0.227  1.00  0.00           H  
HETATM   67  H24 UNL     1       1.766  -3.099   1.606  1.00  0.00           H  
HETATM   68  H25 UNL     1       5.740   1.890   1.575  1.00  0.00           H  
HETATM   69  H26 UNL     1       3.913   3.167   1.411  1.00  0.00           H  
HETATM   70  H27 UNL     1       6.815   2.596  -0.468  1.00  0.00           H  
HETATM   71  H28 UNL     1       5.259   2.834  -1.987  1.00  0.00           H  
HETATM   72  H29 UNL     1       7.257   0.342  -1.596  1.00  0.00           H  
HETATM   73  H30 UNL     1       7.569   0.386   1.240  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   42   47
CONECT    3    4
CONECT    4    5   38   48
CONECT    5    6
CONECT    6    7   49   50
CONECT    7    8   36   51
CONECT    8    9
CONECT    9   10   32   52
CONECT   10   11
CONECT   11   12   12   30
CONECT   12   13   21
CONECT   13   14   14   20
CONECT   14   15   53
CONECT   15   16   16   54
CONECT   16   17   18
CONECT   17   55
CONECT   18   19   20   20
CONECT   19   56
CONECT   20   57
CONECT   21   22
CONECT   22   23   23   29
CONECT   23   24   58
CONECT   24   25   26   26
CONECT   25   59
CONECT   26   27   60
CONECT   27   28   29   29
CONECT   28   61
CONECT   29   30
CONECT   30   31   31
CONECT   32   33   34   62
CONECT   33   63
CONECT   34   35   36   64
CONECT   35   65
CONECT   36   37   66
CONECT   37   67
CONECT   38   39   40   68
CONECT   39   69
CONECT   40   41   42   70
CONECT   41   71
CONECT   42   43   72
CONECT   43   73
END

HMDB0003249
     RDKit          3D
Rutin
 73 77  0  0  0  0  0  0  0  0999 V2000
    5.3025   -1.2290   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444   -0.7008   -0.2014 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2802   -0.4694    0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008    0.5312    0.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5004    0.6125    1.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.5340    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -0.7396    1.5559 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0884   -0.5313    1.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.5191    0.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8025    0.3619    0.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -0.0853    0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731    0.3618   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904    1.3295   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    2.1592   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399    3.0224   -2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221    3.0573   -3.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    3.9525   -4.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    2.2262   -3.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895    2.2719   -4.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876    1.3754   -2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122   -0.1452   -0.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -1.0046    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8829   -1.4372    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4177   -2.3494    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7099   -2.7852    1.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7216   -2.8387    2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4027   -2.3982    2.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447   -2.9093    3.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656   -1.4815    1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910   -1.0182    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -1.3594    2.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -0.1399   -0.6501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8135   -0.3562   -1.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -1.1268   -0.8890 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9565   -0.6546   -1.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -1.5215    0.3733 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5196   -2.9036    0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    1.8314    0.6346 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3543    2.9471    0.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    1.7722   -0.5307 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4194    1.8860   -1.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8863    0.4856   -0.5630 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9375    0.5767    0.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183   -1.5855   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6885   -0.4649   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742   -2.1417   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630   -1.5254    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8110    0.4405   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666    0.8962    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    1.3817    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -1.4034    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -1.5456    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    2.1528   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    3.6564   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    3.9584   -5.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099    1.6637   -4.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653    0.7117   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4547   -1.0573   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4566   -2.2538    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1719   -3.5464    2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494   -2.7427    3.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    0.8808   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -1.1370   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -2.0608   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -1.4299   -2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -1.5537    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -3.0994    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    1.8899    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    3.1669    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    2.5963   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    2.8339   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    0.3419   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5693    0.3856    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  4 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  2  1  0
 36  7  1  0
 30 11  1  0
 20 13  1  0
 29 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  1
  4 48  1  6
  6 49  1  0
  6 50  1  0
  7 51  1  1
  9 52  1  6
 14 53  1  0
 15 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 32 62  1  1
 33 63  1  0
 34 64  1  6
 35 65  1  0
 36 66  1  6
 37 67  1  0
 38 68  1  1
 39 69  1  0
 40 70  1  1
 41 71  1  0
 42 72  1  6
 43 73  1  0
M  END

View in JSmol

Synonyms

Value	Source
3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one	ChEBI
3-Rhamnoglucosylquercetin	ChEBI
3-Rutinosyl quercetin	ChEBI
Phytomelin	ChEBI
Quercetin 3-rutinoside	ChEBI
Quercetin-3-rutinoside	ChEBI
Rutoside	ChEBI
Venoruton	Kegg
3-[[6-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one	Generator
3-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one	Generator
3,3',4',5,7-Pentahydroxyflavone-3-rutinoside	HMDB
3-Rhamnoglucoside OF 3,3',4',5,7-pentahydroxyflavone	HMDB
beta-Quercetin-3-rutinoside	HMDB
Bioflavonoid	HMDB
Birutan	HMDB
Birutan forte	HMDB
Birutin	HMDB
Eldrin	HMDB
Globulariacitrin	HMDB
Globularicitrin	HMDB
Ilixanthin	HMDB
Melin	HMDB
Myrticolorin	HMDB
Neoisorutin	HMDB
Osyritrin	HMDB
Oxyritin	HMDB
Paliuroside	HMDB
Quercetin 3-O-beta-D-rutinoside	HMDB
Quercetin 3-O-beta-delta-rutinoside	HMDB
Quercetin 3-O-rutinoside	HMDB
Quercetin 3-rhamnoglucoside	HMDB
Quercetin rhamnoglucosine	HMDB
Quercetin-3beta-rutinoside	HMDB
Quercetol 3-rhamnoglucoside	HMDB
Quercitin 3-rutinoside	HMDB
RUT	HMDB
Rutabion	HMDB
Rutin trihydrate	HMDB
Rutine	HMDB
Rutinic acid	HMDB
Rutinion acid	HMDB
Rutinum	HMDB
Rutosid	HMDB
Rutosido	HMDB
Rutosidum	HMDB
Rutozyd	HMDB
Sophorin	HMDB
Tanrutin	HMDB
Violaquercitrin	HMDB
Vitamin p	HMDB
3-Rhamnosyl-glucosyl quercetin	HMDB
Quercetin 3 rutinoside	HMDB
Quercetin, 3-rhamnosyl-glucosyl	HMDB
3,3',4',5,7-Pentahydroxyflavone 3-O-rutinoside	HMDB
3,3’,4’,5,7-pentahydroxyflavone 3-O-rutinoside	HMDB
3,3',4',5,7-Pentahydroxyflavone 3-rutinoside	HMDB
3,3’,4’,5,7-pentahydroxyflavone 3-rutinoside	HMDB
3-O-Rutinosylquercetin	HMDB
3-Rutinosylquercetin	HMDB
5,7,3',4'-Tetrahydroxyflavonol-3-O-rutinoside	HMDB
5,7,3’,4’-tetrahydroxyflavonol-3-O-rutinoside	HMDB
Ilixathin	HMDB
Myrticalorin	HMDB
Myticolorin	HMDB
Quercetin 3-(6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside)	HMDB
Quercetin 3-(6-O-α-L-rhamnopyranosyl-β-D-glucopyranoside)	HMDB
Quercetin 6-O-alpha-L-rhamnosyl-beta-D-glucoside	HMDB
Quercetin 6-O-α-L-rhamnosyl-β-D-glucoside	HMDB
Quercetin-3-O-[alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranoside]	HMDB
Quercetin-3-O-[α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside]	HMDB
Quercetin 3-O-alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranoside	HMDB
Quercetin 3-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside	HMDB
Quercetin 3-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside	HMDB
Quercetin 3-O-α-L-rhamnopyranosyl-β-D-glucopyranoside	HMDB
Quercetin 3-O-alpha-rhamnopyranosyl(1''->6')-beta-D-glucopyranoside	HMDB
Quercetin 3-O-α-rhamnopyranosyl(1''→6')-β-D-glucopyranoside	HMDB
Quercetin 3-O-α-rhamnopyranosyl(1’’→6’)-β-D-glucopyranoside	HMDB
Quercetin 3-O-alpha-rhamnopyranosyl(1->6)-beta-glucopyranoside	HMDB
Quercetin 3-O-α-rhamnopyranosyl(1→6)-β-glucopyranoside	HMDB
Quercetin 3-O-alpha-rhamnopyranosyl-(1'''->6'')-beta-glucopyranoside	HMDB
Quercetin 3-O-α-rhamnopyranosyl-(1'''→6'')-β-glucopyranoside	HMDB
Quercetin 3-O-α-rhamnopyranosyl-(1’’’→6’’)-β-glucopyranoside	HMDB
Quercetin 3-O-beta-D-(6''-O-alpha-L-rhamnopyranosyl)glucopyranoside	HMDB
Quercetin 3-O-β-D-(6''-O-α-L-rhamnopyranosyl)glucopyranoside	HMDB
Quercetin 3-O-β-D-(6’’-O-α-L-rhamnopyranosyl)glucopyranoside	HMDB
Quercetin 3-O-β-D-rutinoside	HMDB
Quercetin 3-O-beta-rutinoside	HMDB
Quercetin 3-O-β-rutinoside	HMDB
Quercetin 3-beta-rutinoside	HMDB
Quercetin 3-β-rutinoside	HMDB
Quercetin-3-O-[alpha-L-rhamnopyranosyl-(1→6)-beta-D-glucopyranoside]	HMDB
Quercetin 3-O-alpha-L-rhamnopyranosyl-(1→6)-beta-D-glucopyranoside	HMDB
Quercetin 3-O-alpha-rhamnopyranosyl(1''→6')-beta-D-glucopyranoside	HMDB
Quercetin 3-O-alpha-rhamnopyranosyl(1→6)-beta-glucopyranoside	HMDB
Quercetin 3-O-alpha-rhamnopyranosyl-(1'''→6'')-beta-glucopyranoside	HMDB
Quercetin rutinoside	HMDB
Rutozid	HMDB
Violaquercetrin	HMDB
Rutin	KEGG

Chemical Formula

C₂₇H₃₀O₁₆

Average Mass

610.5175 Da

Monoisotopic Mass

610.15338 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

troxerutin

CAS Registry Number

153-18-4

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C(OC2=C1[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

InChI Key

IKGXIBQEEMLURG-NVPNHPEKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	jtkp6n@mail.missouri.edu	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	jtkp6n@mail.missouri.edu	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	jtkp6n@mail.missouri.edu	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	jtkp6n@mail.missouri.edu	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2023-09-08	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-09-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-09-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abeliophyllum distichum	LOTUS Database	35616633
Acacia nilotica	Plant	KNApSAcK
Acalypha australis	LOTUS Database	35616633
Acalypha hispida	LOTUS Database	35616633
Acalypha indica	LOTUS Database	35616633
Acanthospermum australe	LOTUS Database	35616633
Acer glabrum	LOTUS Database	35616633
Acer negundo	LOTUS Database	35616633
Achillea alexandri-regis Bornm.& Rudski	KNApSAcK Database	22123792
Achillea collina	LOTUS Database	35616633
Achillea millefolium	KNApSAcK Database	22123792
Achillea pannonica	LOTUS Database	35616633
Acmella oleracea	LOTUS Database	35616633
Acritopappus longifolius	LOTUS Database	35616633
Aegle marmelos	Plant	KNApSAcK
Aesculus hippocastanum	LOTUS Database	35616633
Aganosma caryophyllata	-	KNApSAcK
Agrimonia eupatoria	LOTUS Database	35616633
Agrimonia pilosa var.japonica	KNApSAcK Database	22123792
Ailanthus altissima	LOTUS Database	35616633
Ajuga remota	KNApSAcK Database	22123792
Akebia quinata	LOTUS Database	35616633
Alangium platanifolium	LOTUS Database	35616633
Aleuritopteris formosana	LOTUS Database	35616633
Alhagi graecorum	LOTUS Database	35616633
Alhagi maurorum	LOTUS Database	35616633
Alibertia sessilis	LOTUS Database	35616633
Alkanna orientalis	KNApSAcK Database	22123792
Allium ascalonicum	Plant	KNApSAcK
Allium cepa	LOTUS Database	35616633
Allium sativum	KNApSAcK Database	22123792
Aloe vera	KNApSAcK Database	22123792
Alpinia zerumbet	LOTUS Database	35616633
Amaranthus spinosus	KNApSAcK Database	22123792
Amaranthus viridis	LOTUS Database	35616633
Amelanchier alnifolia	LOTUS Database	35616633
Amelanchier spicata	LOTUS Database	35616633
Ammannia coccinea	LOTUS Database	35616633
Ammodendron bifolium	LOTUS Database	35616633
Amsonia orientalis	LOTUS Database	35616633
Anacardium humile	LOTUS Database	35616633
Anagallis arvensis	LOTUS Database	35616633
Anastatica hierochuntica	LOTUS Database	35616633
Androsace septentrionalis	LOTUS Database	35616633
Androsace umbellata	LOTUS Database	35616633
Anigozanthos pulcherrimus	KNApSAcK Database	22123792
Anigozanthos rufus	KNApSAcK Database	22123792
Anisodus luridus	LOTUS Database	35616633
Annona muricata	KNApSAcK Database	22123792
Anthriscus sylvestris	LOTUS Database	35616633
Anthyllis sericea	Plant	KNApSAcK
Apocynum venetum	LOTUS Database	35616633
Arachis hypogaea	LOTUS Database	35616633
Arctotis argentea	LOTUS Database	35616633
Argemone mexicana	LOTUS Database	35616633
Argemone platyceras	LOTUS Database	35616633
Aria edulis	LOTUS Database	35616633
Aristolochia cucurbitifolia	LOTUS Database	35616633
Aristolochia kaempferi	KNApSAcK Database	22123792
Arnica chamissonis	LOTUS Database	35616633
Artemisia alba	LOTUS Database	35616633
Artemisia annua	KNApSAcK Database	22123792
Artemisia armeniaca	LOTUS Database	35616633
Artemisia cina	LOTUS Database	35616633
Artemisia dracunculus	LOTUS Database	35616633
Artemisia herba-alba	LOTUS Database	35616633
Artemisia igniaria	LOTUS Database	35616633
Artemisia scoparia	KNApSAcK Database	22123792
Artemisia sylvatica	LOTUS Database	35616633
Artemisia vulgaris	LOTUS Database	35616633
Arum maculatum	LOTUS Database	35616633
Ascarina lucida	LOTUS Database	35616633
Asclepias fruticosa	LOTUS Database	35616633
Aspalathus linearis	LOTUS Database	35616633
Asparagus officinalis	KNApSAcK Database	22123792
Asparagus racemosus	Plant	KNApSAcK
Aster indicus	LOTUS Database	35616633
Astilbe arendsii	LOTUS Database	35616633
Astragalus angustifolius	LOTUS Database	35616633
Astragalus asper	LOTUS Database	35616633
Astragalus bornmuellerianus	LOTUS Database	35616633
Astragalus coluteocarpus	LOTUS Database	35616633
Astragalus macropterus	LOTUS Database	35616633
Astragalus membranaceus	LOTUS Database	35616633
Astragalus onobrychis	LOTUS Database	35616633
Astragalus saganlugensis	LOTUS Database	35616633
Astragalus sevangensis	LOTUS Database	35616633
Astragalus verrucosus	LOTUS Database	35616633
Astragalus wagneri	LOTUS Database	35616633
Azadirachta indica	KNApSAcK Database	22123792
Baccharis gaudichaudiana DC	KNApSAcK Database	22123792
Baccharis genistelloides	LOTUS Database	35616633
Barringtonia racemosa	LOTUS Database	35616633
Bauhinia tomentosa	LOTUS Database	35616633
Begonia fagifolia	LOTUS Database	35616633
Bellis perennis	KNApSAcK Database	22123792
Berberis integerrima	LOTUS Database	35616633
Berchemia formosana	LOTUS Database	35616633
Berchemia polyphylla var.leioclada	KNApSAcK Database	22123792
Berchemia racemosa	LOTUS Database	35616633
Beta vulgaris	LOTUS Database	35616633
Betonica macrantha	LOTUS Database	35616633
Betula alnoides	LOTUS Database	35616633
Betula fruticosa	LOTUS Database	35616633
Betula humilis	LOTUS Database	35616633
Betula nigra	KNApSAcK Database	22123792
Bidens pilosa	LOTUS Database	35616633
Boehmeria holosericea	KNApSAcK Database	22123792
Boehmeria tricuspis	KNApSAcK Database	22123792
Boronia gracilipes	LOTUS Database	35616633
Brachyglottis cassinioides	LOTUS Database	35616633
Bredemeyera floribunda	LOTUS Database	35616633
Brickelliastrum fendleri	LOTUS Database	35616633
Bridelia ferruginea	LOTUS Database	35616633
Bruguiera sexangula var.rhynchopetala	KNApSAcK Database	22123792
Bruguiera x rhynchopetala	LOTUS Database	35616633
Buchanania lanzan	LOTUS Database	35616633
Buddleja globosa	LOTUS Database	35616633
Bupleurum chinense	LOTUS Database	35616633
Bupleurum exaltatum	LOTUS Database	35616633
Bupleurum falcatum	LOTUS Database	35616633
Bupleurum fruticescens	LOTUS Database	35616633
Bupleurum rotundifolium	Plant	KNApSAcK
Bupleurum rotundifolium L.	KNApSAcK Database	22123792
Caesalpinia pulcherrima	KNApSAcK Database	22123792
Calamagrostis canadensis	LOTUS Database	35616633
Calendula officinalis	KNApSAcK Database	22123792
Calycera crassifolia	LOTUS Database	35616633
Camellia crassicolumna	LOTUS Database	35616633
Camellia japonica	LOTUS Database	35616633
Camellia sinensis	LOTUS Database	35616633
Campanula alata	LOTUS Database	35616633
Campanula barbata	LOTUS Database	35616633
Campanula bayerniana	LOTUS Database	35616633
Campanula glomerata	LOTUS Database	35616633
Campanula glomerata L.	KNApSAcK Database	22123792
Campanula persicifolia	LOTUS Database	35616633
Campanula takhtadzhianii	LOTUS Database	35616633
Campanula zangezura	LOTUS Database	35616633
Cannabis sativa	CannabisDB	Not Available
Canthium dicoccum	LOTUS Database	35616633
Capparis decidua	LOTUS Database	35616633
Capparis orientalis	LOTUS Database	35616633
Capparis spinosa	LOTUS Database	35616633
Capparis spinosa L.	KNApSAcK Database	22123792
Caragana arborescens	LOTUS Database	35616633
Caragana aurantiaca	LOTUS Database	35616633
Caragana pygmaea	LOTUS Database	35616633
Caragana spinosa	LOTUS Database	35616633
Carduus nutans	LOTUS Database	35616633
Carex folliculata	LOTUS Database	35616633
Carica papaya	KNApSAcK Database	22123792
Carica papaya L.	Plant	KNApSAcK
Carpobrotus edulis	LOTUS Database	35616633
Carthamus lanatus	LOTUS Database	35616633
Carthamus tinctorius	KNApSAcK Database	22123792
Casimiroa tetrameria	LOTUS Database	35616633
Cassia grandis	Plant	KNApSAcK
Cassia hirsuta	KNApSAcK Database	22123792
Cassytha filiformis	KNApSAcK Database	22123792
Castanea sativa	LOTUS Database	35616633
Catharanthus roseus	Plant	KNApSAcK
Cecropia pachystachya	LOTUS Database	35616633
Celastrus hindsii	LOTUS Database	35616633
Centaurea horrida	LOTUS Database	35616633
Centranthus longiflorus ssp. longiflorus	KNApSAcK Database	22123792
Cephalotus follicularis	LOTUS Database	35616633
Chamaecrista pumila	LOTUS Database	35616633
Chenopodium album	LOTUS Database	35616633
Chenopodium fremontii	Plant	KNApSAcK
Chenopodium pallidicaule	LOTUS Database	35616633
Chimarrhis turbinata	LOTUS Database	35616633
Chromolaena odorata	LOTUS Database	35616633
Chrozophora tinctoria	LOTUS Database	35616633
Chrysanthemum vulgare	LOTUS Database	35616633
Chuanminshen violaceum	LOTUS Database	35616633
Chuquiraga atacamensis	LOTUS Database	35616633
Chuquiraga spinosa	LOTUS Database	35616633
Cinnamomum verum	LOTUS Database	35616633
Cirsium setosum	KNApSAcK Database	22123792
Cistus ladanifer	LOTUS Database	35616633
Citrus aurantiifolia	LOTUS Database	35616633
Citrus hystrix	LOTUS Database	35616633
Citrus limon	LOTUS Database	35616633
Citrus paradisi	LOTUS Database	35616633
Citrus reticulata	LOTUS Database	35616633
Citrus sinensis	LOTUS Database	35616633
Citrus unshiu	LOTUS Database	35616633
Clarkia heterandra	LOTUS Database	35616633
Clausena excavata	LOTUS Database	35616633
Clematis koreana	LOTUS Database	35616633
Clematis stans	LOTUS Database	35616633
Clematis terniflora	LOTUS Database	35616633
Clitoria ternatea	KNApSAcK Database	22123792
Colubrina asiatica	KNApSAcK Database	22123792
Conyza filaginoides	KNApSAcK Database	22123792
Cordia macleodii	KNApSAcK Database	22123792
Coreopsis basalis	LOTUS Database	35616633
Coriandrum sativum	LOTUS Database	35616633
Cornus controversa	LOTUS Database	35616633
Cornus mas	LOTUS Database	35616633
Corydalis bungeana	LOTUS Database	35616633
Cotoneaster orbicularis	LOTUS Database	35616633
Couepia paraensis	LOTUS Database	35616633
Crataegus cuneata	KNApSAcK Database	22123792
Crataegus hupehensis	KNApSAcK Database	22123792
Crataegus kansuensis	KNApSAcK Database	22123792
Crataegus maximowiczii	KNApSAcK Database	22123792
Crataegus monogyna	LOTUS Database	35616633
Crataegus monogyna L.	KNApSAcK Database	22123792
Crataegus orientalis	LOTUS Database	35616633
Crataegus pinnatifida	KNApSAcK Database	22123792
Crataegus pinnatifida var.major	KNApSAcK Database	22123792
Crataegus pinnatifida var.psilosa	KNApSAcK Database	22123792
Crataegus sanguinea	KNApSAcK Database	22123792
Crataegus scabrifolia	KNApSAcK Database	22123792
Crataegus sinaica	LOTUS Database	35616633
Crataegus viridis	LOTUS Database	35616633
Crescentia alata	LOTUS Database	35616633
Cressa cretica	LOTUS Database	35616633
Crocus sativus	Plant	KNApSAcK
Crossopteryx febrifuga	LOTUS Database	35616633
Croton menthodorus	LOTUS Database	35616633
Cruciata taurica	KNApSAcK Database	22123792
Cupressus sempervirens	LOTUS Database	35616633
Curio hallianus	LOTUS Database	35616633
Cussonia arborea	LOTUS Database	35616633
Cussonia bojeri SEEM	KNApSAcK Database	22123792
Cussonia racemosa	KNApSAcK Database	22123792
Cussonia vantsilana Baker	KNApSAcK Database	22123792
Cyclamen persicum	LOTUS Database	35616633
Cydonia oblonga	LOTUS Database	35616633
Cynara cornigera	LOTUS Database	35616633
Cynomorium songaricum	LOTUS Database	35616633
Dalbergia sissoo	LOTUS Database	35616633
Daniellia oliveri	LOTUS Database	35616633
Daphnis nerii	LOTUS Database	35616633
Datura stramonium	LOTUS Database	35616633
Daucus carota	LOTUS Database	35616633
Delphinium fissum	LOTUS Database	35616633
Delphinium freynii	LOTUS Database	35616633
Dendrobium bigibbum	LOTUS Database	35616633
Dermatophyllum secundiflorum	LOTUS Database	35616633
Desmanthus illinoensis	LOTUS Database	35616633
Desmodium canadense	LOTUS Database	35616633
Deverra tortuosa	LOTUS Database	35616633
Dichrocephala bicolor	KNApSAcK Database	22123792
Dicranopteris linearis	LOTUS Database	35616633
Dictamnus albus	LOTUS Database	35616633
Dictamnus dasycarpus	LOTUS Database	35616633
Dimorphandra mollis	LOTUS Database	35616633
Diospyros cathayensis	LOTUS Database	35616633
Diospyros rhombifolia	KNApSAcK Database	22123792
Diplazium nipponicum	LOTUS Database	35616633
Discaria chacaye	LOTUS Database	35616633
Doniophyton anomalum	LOTUS Database	35616633
Doronicum macrophyllum	LOTUS Database	35616633
Doronicum pardalianches	LOTUS Database	35616633
Dracaena ombet	LOTUS Database	35616633
Dracocephalum moldavica	LOTUS Database	35616633
Dregea volubilis	LOTUS Database	35616633
Ebenus sibthorpii	LOTUS Database	35616633
Echinacea angustifolia	LOTUS Database	35616633
Echinacea pallida	LOTUS Database	35616633
Echinacea purpurea	LOTUS Database	35616633
Echinop ritro	-	KNApSAcK
Eleutherococcus senticosus	LOTUS Database	35616633
Embelia schimperi	LOTUS Database	35616633
Empetrum nigrum	LOTUS Database	35616633
Entada phaseoloides	LOTUS Database	35616633
Ephedra campylopoda	KNApSAcK Database	22123792
Ephedra foeminea	LOTUS Database	35616633
Epilobium parviflorum	LOTUS Database	35616633
Equisetum sylvaticum	LOTUS Database	35616633
Erica cinerea	LOTUS Database	35616633
Erigeron canadensis	LOTUS Database	35616633
Eriobotrya japonica	LOTUS Database	35616633
Eryngium campestre	LOTUS Database	35616633
Erysimum cheiranthoides	LOTUS Database	35616633
Erythroxylum argentinum	LOTUS Database	35616633
Erythroxylum cambodianum	KNApSAcK Database	22123792
Erythroxylum engleri	LOTUS Database	35616633
Erythroxylum ovalifolium	Plant	KNApSAcK
Eschenbachia blinii	LOTUS Database	35616633
Eschscholzia californica	LOTUS Database	35616633
Eucalyptus camaldulensis	KNApSAcK Database	22123792
Eucalyptus cypellocarpa	LOTUS Database	35616633
Eucalyptus globulus	KNApSAcK Database	22123792
Eucommia ulmoides	LOTUS Database	35616633
Eucommia ulmoides Oliv.	KNApSAcK Database	22123792
Euodia fargesii	LOTUS Database	35616633
Eupatorium cannabinum	LOTUS Database	35616633
Eupatorium microphyllum	KNApSAcK Database	22123792
Euphorbia chamaesyce	LOTUS Database	35616633
Euphorbia ebracteolata	LOTUS Database	35616633
Euphorbia granulata	LOTUS Database	35616633
Euphorbia heteradena	LOTUS Database	35616633
Euphorbia hirta	KNApSAcK Database	22123792
Euphorbia larica	KNApSAcK Database	22123792
Euphorbia magalanta	KNApSAcK Database	22123792
Euphorbia petiolata	LOTUS Database	35616633
Euphorbia retusa	LOTUS Database	35616633
Euphorbia tinctoria	KNApSAcK Database	22123792
Euphorbia virgata	KNApSAcK Database	22123792
Euryops arabicus	LOTUS Database	35616633
Excoecaria agallocha	LOTUS Database	35616633
Fabiana imbricata	LOTUS Database	35616633
Fagonia arabica	LOTUS Database	35616633
Fagonia glutinosa	LOTUS Database	35616633
Fagonia indica	LOTUS Database	35616633
Fagopyrum acutatum	LOTUS Database	35616633
Fagopyrum cymosum	KNApSAcK Database	22123792
Fagopyrum esculentum	KNApSAcK Database	22123792
Fagopyrum homotropicum	KNApSAcK Database	22123792
Fagopyrum tataricum	KNApSAcK Database	22123792
Ferulago sylvatica	LOTUS Database	35616633
Ficus carica	KNApSAcK Database	22123792
Ficus pandurata	LOTUS Database	35616633
Ficus pumila	KNApSAcK Database	22123792
Ficus ruficaulis	LOTUS Database	35616633
Ficus ruficaulis Merr.var.antaoensis	KNApSAcK Database	22123792
Ficus virens	LOTUS Database	35616633
Filipendula ulmaria	LOTUS Database	35616633
First Ruta graveolens	-	KNApSAcK
Foeniculum vulgare	LOTUS Database	35616633
Forsythia japonica	LOTUS Database	35616633
Forsythia koreana	LOTUS Database	35616633
Forsythia suspensa	KNApSAcK Database	22123792
Fraxinus americana	LOTUS Database	35616633
Fraxinus ornus	LOTUS Database	35616633
Fraxinus oxycarba	KNApSAcK Database	22123792
Fraxinus raibocarpa	LOTUS Database	35616633
Fuchsia excorticata	LOTUS Database	35616633
Fuchsia fulgens	KNApSAcK Database	22123792
Fumaria capreolata	Plant	KNApSAcK
Fumaria officinalis	Plant	KNApSAcK
Fumaria schleicheri	Plant	KNApSAcK
Fumaria vaillantii	Plant	KNApSAcK
Galanthus caucasicus	KNApSAcK Database	22123792
Galium aparine	LOTUS Database	35616633
Gardenia jasminoides	LOTUS Database	35616633
Genista cinerea	LOTUS Database	35616633
Geranium pusillum	LOTUS Database	35616633
Geranium robertianum	LOTUS Database	35616633
Geranium sanguineum	LOTUS Database	35616633
Ginkgo biloba	KNApSAcK Database	22123792
Glandularia bipinnatifida	Plant	KNApSAcK
Glehnia littoralis	KNApSAcK Database	22123792
Glycine max	LOTUS Database	35616633
Glycyrrhiza glabra	Plant	KNApSAcK
Glycyrrhiza glabra L.	KNApSAcK Database	22123792
Glycyrrhiza macedonica	LOTUS Database	35616633
Glycyrrhiza uralensis	KNApSAcK Database	22123792
Goodyera schlechtendaliana	LOTUS Database	35616633
Gossypium hirsutum	LOTUS Database	35616633
Grevillea robusta	LOTUS Database	35616633
Gynostemma cardiospermum	KNApSAcK Database	22123792
Gynostemma pentaphyllum	KNApSAcK Database	22123792
Haematoxylum campechianum	LOTUS Database	35616633
Halleria lucida	LOTUS Database	35616633
Hammada scoparia	LOTUS Database	35616633
Hancornia speciosa	LOTUS Database	35616633
Hedera colchica	LOTUS Database	35616633
Hedera helix	LOTUS Database	35616633
Hedera rhombea	LOTUS Database	35616633
Hedysarum varium	LOTUS Database	35616633
Helichrysum arenarium	LOTUS Database	35616633
Hemitomes congestum	LOTUS Database	35616633
Heteropappus biennis	LOTUS Database	35616633
Hex aquifolium	-	KNApSAcK
Hexasepalum teres	LOTUS Database	35616633
Hibiscus moscheutos	LOTUS Database	35616633
Hippophae neurocarpa	KNApSAcK Database	22123792
Hippophae rhamnoides	KNApSAcK Database	22123792
Hippophae rhamnoides subsp.gyantsensis	KNApSAcK Database	22123792
Hippophae rhamnoides subsp.sinensis	KNApSAcK Database	22123792
Hippophae rhamnoides subsp.turkestanica	KNApSAcK Database	22123792
Hippophae rhamnoides subsp.yunnanensis	KNApSAcK Database	22123792
Hippophae thibetata	KNApSAcK Database	22123792
Houttuynia cordata	KNApSAcK Database	22123792
Humulus lupulus	KNApSAcK Database	22123792
Hydrangea paniculata	LOTUS Database	35616633
Hylocereus undatus	LOTUS Database	35616633
Hylotelephium ewersii	LOTUS Database	35616633
Hyoscyamus niger	KNApSAcK Database	22123792
Hypericum ascyron	KNApSAcK Database	22123792
Hypericum caprifolium	LOTUS Database	35616633
Hypericum curvisepalum	KNApSAcK Database	22123792
Hypericum elegans	LOTUS Database	35616633
Hypericum elodeoides	KNApSAcK Database	22123792
Hypericum faberi	KNApSAcK Database	22123792
Hypericum glandulosum	LOTUS Database	35616633
Hypericum hirsutum	LOTUS Database	35616633
Hypericum kamtschaticum	LOTUS Database	35616633
Hypericum laricifolium	LOTUS Database	35616633
Hypericum monogynum	LOTUS Database	35616633
Hypericum patulum	KNApSAcK Database	22123792
Hypericum perforatum	LOTUS Database	35616633
Hypericum perforatum var.angustifolium	KNApSAcK Database	22123792
Hypericum richeri	LOTUS Database	35616633
Hypericum tetrapterum	LOTUS Database	35616633
Hypericum triquetrifolium	LOTUS Database	35616633
Hypericum venustum	LOTUS Database	35616633
Hypericum wightianum	KNApSAcK Database	22123792
Ilex aquifolium	LOTUS Database	35616633
Ilex dunniana	LOTUS Database	35616633
Ilex hainanensis	LOTUS Database	35616633
Ilex macropoda	LOTUS Database	35616633
Ilex paraguariensis	LOTUS Database	35616633
Impatiens balsamina	LOTUS Database	35616633
Isodon japonicus	LOTUS Database	35616633
Jacaranda decurrens	LOTUS Database	35616633
Jasminum azoricum L.	LOTUS Database	35616633
Jasminum grandiflorum	LOTUS Database	35616633
Jasminum mesnyi	LOTUS Database	35616633
Juniperus communis	LOTUS Database	35616633
Juniperus sabina	LOTUS Database	35616633
Jurinea deltoidea	LOTUS Database	35616633
Kaempferia parviflora	LOTUS Database	35616633
Kalanchoe pinnata	LOTUS Database	35616633
Kandelia candel	LOTUS Database	35616633
Khaya senegalensis	LOTUS Database	35616633
Kleinhovia hospita	KNApSAcK Database	22123792
Koenigia divaricata	LOTUS Database	35616633
Lactuca indica	KNApSAcK Database	22123792
Lagochilus platycalyx	LOTUS Database	35616633
Lamium album	LOTUS Database	35616633
Lamyropsis cynaroides	LOTUS Database	35616633
Laserpitium latifolium	LOTUS Database	35616633
Lasiocephalus ovatus	LOTUS Database	35616633
Lathyrus aphaca	LOTUS Database	35616633
Lathyrus davidii	LOTUS Database	35616633
Lathyrus japonicus	LOTUS Database	35616633
Lathyrus laxiflorus	LOTUS Database	35616633
Lathyrus pratensis	LOTUS Database	35616633
Lens culinaris	LOTUS Database	35616633
Leonurus cardiaca	LOTUS Database	35616633
Leonurus heterophyllus	KNApSAcK Database	22123792
Leonurus japonicus	Plant	KNApSAcK
Lepidium cartilagineum	LOTUS Database	35616633
Leptobalanus apetalus	LOTUS Database	35616633
Leucadendron microcephalum	LOTUS Database	35616633
Ligustrum obtusifolium	LOTUS Database	35616633
Limonium gmelinii	LOTUS Database	35616633
Lindera megaphylla	KNApSAcK Database	22123792
Linum austriacum subsp.glaucescens	Plant	KNApSAcK
Linum hirsutum subsp.anatolicum	Plant	KNApSAcK
Linum tenuifolium	Plant	KNApSAcK
Liriodendron chinense	LOTUS Database	35616633
Litchi chinensis	LOTUS Database	35616633
Lotus corniculatus	LOTUS Database	35616633
Lycium barbarum	LOTUS Database	35616633
Lycopus asper	LOTUS Database	35616633
Lycopus europaeus	LOTUS Database	35616633
Lygodium flexuosum	KNApSAcK Database	22123792
Lysimachia fordiana	LOTUS Database	35616633
Lysimachia fortunei	Plant	KNApSAcK
Lysimachia nummularia	LOTUS Database	35616633
Macaranga tanarius	KNApSAcK Database	22123792
Machilus thunbergii	LOTUS Database	35616633
Maclura pomifera	LOTUS Database	35616633
Macropidia fuliginosa	-	KNApSAcK
Macrothelypteris torresiana	LOTUS Database	35616633
Maesa lanceolata	LOTUS Database	35616633
Magnolia denudata	KNApSAcK Database	22123792
Magnolia liliiflora	KNApSAcK Database	22123792
Magnolia yunnanensis	LOTUS Database	35616633
Mallotus japonicus	KNApSAcK Database	22123792
Malus domestica	LOTUS Database	35616633
Malus doumeri varl formosana	KNApSAcK Database	22123792
Malus pumila	LOTUS Database	35616633
Manihot esculenta	LOTUS Database	35616633
Marah fabacea	LOTUS Database	35616633
Marrubium cylleneum	LOTUS Database	35616633
Marrubium velutinum	LOTUS Database	35616633
Marsypianthes chamaedrys	KNApSAcK Database	22123792
Matricaria chamomilla	KNApSAcK Database	22123792
Mayaca fluviatilis	LOTUS Database	35616633
Medicago sativa	Plant	KNApSAcK
Medicago truncatula	Plant	KNApSAcK
Melastoma septemnervium	LOTUS Database	35616633
Melia azedarach	LOTUS Database	35616633
Melilotus sulcatus	LOTUS Database	35616633
Mentzelia decapetala	LOTUS Database	35616633
Menyanthes trifoliata	LOTUS Database	35616633
Menyanthes trifoliata L.	KNApSAcK Database	22123792
Mercurialis annua	LOTUS Database	35616633
Miliusa balansae	LOTUS Database	35616633
Mitracarpus hirtus	LOTUS Database	35616633
Mitragyna speciosa	Plant	KNApSAcK
Momordica charantia	KNApSAcK Database	22123792
Morella rubra	LOTUS Database	35616633
Morinda citrifolia	KNApSAcK Database	22123792
Morinda morindoides	LOTUS Database	35616633
Moringa concanensis	LOTUS Database	35616633
Moringa oleifera	Plant	KNApSAcK
Moringa peregrina	Plant	KNApSAcK
Moringa stenopetala	Plant	KNApSAcK
Morus alba	KNApSAcK Database	22123792
Morus nigra	LOTUS Database	35616633
Muehlenbeckia hastulata	LOTUS Database	35616633
Mukdenia rossii	LOTUS Database	35616633
Musa acuminata	KNApSAcK Database	22123792
Myrsine africana	LOTUS Database	35616633
Nelumbo nucifera	LOTUS Database	35616633
Nerium oleander	KNApSAcK Database	22123792
Nicotiana attenuata	LOTUS Database	35616633
Nicotiana glauca	LOTUS Database	35616633
Nicotiana tabacum	LOTUS Database	35616633
Nigella glandulifera	LOTUS Database	35616633
Nigella sativa	LOTUS Database	35616633
Ocimum gratissimum	LOTUS Database	35616633
Oenothera havardii	LOTUS Database	35616633
Oenothera macrocarpa	LOTUS Database	35616633
Oenothera triangulata	LOTUS Database	35616633
Oldenlandia corymbosa	KNApSAcK Database	22123792
Oldenlandia herbacea	LOTUS Database	35616633
Olea europaea	FooDB	PHYTOHUB
Olea europaea L.	KNApSAcK Database	22123792
Onobrychis amoena	KNApSAcK Database	22123792
Onobrychis arenaria	LOTUS Database	35616633
Onobrychis biebersteinii	LOTUS Database	35616633
Onobrychis bobrovi	KNApSAcK Database	22123792
Onobrychis bobrovii	LOTUS Database	35616633
Onobrychis chlorassanica	KNApSAcK Database	22123792
Onobrychis echidna	KNApSAcK Database	22123792
Onobrychis ferganica	KNApSAcK Database	22123792
Onobrychis grandis	KNApSAcK Database	22123792
Onobrychis seravschanica	KNApSAcK Database	22123792
Onobrychis sosnowskyi	LOTUS Database	35616633
Onobrychis viciifolia	LOTUS Database	35616633
Ononis spinosa	LOTUS Database	35616633
Opunitia dillenii HAW.	-	KNApSAcK
Opuntia dillenii	KNApSAcK Database	22123792
Opuntia ficus-indica	LOTUS Database	35616633
Opuntia stricta	LOTUS Database	35616633
Oreocnide rubescens	LOTUS Database	35616633
Origanum majoricum	LOTUS Database	35616633
Ormopteris riedelii	LOTUS Database	35616633
Oryctes nevadensis	KNApSAcK Database	22123792
Osmanthus fortunei	LOTUS Database	35616633
Osmanthus heterophyllus	LOTUS Database	35616633
Ostericum citriodorum	LOTUS Database	35616633
Oxytropis racemosa	LOTUS Database	35616633
Oxytropis strobilacea	LOTUS Database	35616633
Panzerina lanata	LOTUS Database	35616633
Paracalyx scariosus	LOTUS Database	35616633
Parageum montanum	KNApSAcK Database	22123792
Parietaria officinalis	LOTUS Database	35616633
Parnassia fimbriata	LOTUS Database	35616633
Paronychia kapela	LOTUS Database	35616633
Pelargonium radula	Plant	KNApSAcK
Pelargonium reniforme	KNApSAcK Database	22123792
Peltophorum africanum	KNApSAcK Database	22123792
Persea americana	LOTUS Database	35616633
Persicaria hydropiper	LOTUS Database	35616633
Persicaria lapathifolia	LOTUS Database	35616633
Persicaria orientalis	LOTUS Database	35616633
Persicaria pubescens	LOTUS Database	35616633
Petasites japonicus	LOTUS Database	35616633
Peucedanum japonicum	LOTUS Database	35616633
Peucedanum morisonii	LOTUS Database	35616633
Phaseolus vulgaris	LOTUS Database	35616633
Philadelphus lewisii	LOTUS Database	35616633
Philydrum lanuginosum	KNApSAcK Database	22123792
Phlebodium aureum	LOTUS Database	35616633
Phlebodium decumanum	LOTUS Database	35616633
Phlomis caucasica	KNApSAcK Database	22123792
Phoenix canariensis	LOTUS Database	35616633
Phyllanthus acidus	Plant	KNApSAcK
Phyllanthus amarus	LOTUS Database	35616633
Phyllanthus emblica	KNApSAcK Database	22123792
Phyllanthus klotzschianus	LOTUS Database	35616633
Phyllanthus niruri	KNApSAcK Database	22123792
Phyllanthus sellowianus	LOTUS Database	35616633
Phyllanthus urinaria	KNApSAcK Database	22123792
Phyllanthus virgatus	LOTUS Database	35616633
Physalis angulata	Plant	KNApSAcK
Physalis longifolia	LOTUS Database	35616633
Physalis peruviana	Plant	KNApSAcK
Picea abies	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Piper umbellatum	KNApSAcK Database	22123792
Plantago argentea	Plant	KNApSAcK
Plantago bellardii	Plant	KNApSAcK
Plantago holosteum	Plant	KNApSAcK
Plantago major	LOTUS Database	35616633
Plantago maritima	Plant	KNApSAcK
Platycodon grandiflorus	LOTUS Database	35616633
Plinia cauliflora	LOTUS Database	35616633
Pluchea dioscorides	LOTUS Database	35616633
Podocarpus fasciculus	KNApSAcK Database	22123792
Polygala amarella	LOTUS Database	35616633
Polygala chamaebuxus	LOTUS Database	35616633
Polygala paniculata	LOTUS Database	35616633
Polygonum amphibium	LOTUS Database	35616633
Polygonum cognatum	LOTUS Database	35616633
Polygonum cuspidatum	KNApSAcK Database	22123792
Polygonum spp.	KNApSAcK Database	22123792
Polypodium virginianum	LOTUS Database	35616633
Populus alba	LOTUS Database	35616633
Posidonia oceanica	KNApSAcK Database	22123792
Potentilla anserina	LOTUS Database	35616633
Primula veris	Plant	KNApSAcK
Prosopis farcta	LOTUS Database	35616633
Prunus armeniaca	FooDB	PHYTOHUB
Prunus avium	FooDB	PHYTOHUB
Prunus domestica	LOTUS Database	35616633
Prunus dulcis	LOTUS Database	35616633
Prunus fruticosa	LOTUS Database	35616633
Prunus mume	KNApSAcK Database	22123792
Prunus persica	LOTUS Database	35616633
Prunus prostrata	LOTUS Database	35616633
Pterogyne nitens	LOTUS Database	35616633
Pueraria montana	LOTUS Database	35616633
Pulicaria salviifolia	KNApSAcK Database	22123792
Punica granatum	KNApSAcK Database	22123792
Pyracantha coccinea	LOTUS Database	35616633
Pyrus communis	LOTUS Database	35616633
Quercus glauca	LOTUS Database	35616633
Quillaja brasiliensis	LOTUS Database	35616633
Ranunculus peltatus	LOTUS Database	35616633
Ranunculus penicillatus	LOTUS Database	35616633
Raoulia australis	LOTUS Database	35616633
Rhamnus disperma	Plant	KNApSAcK
Rhodiola heterodonta	LOTUS Database	35616633
Rhodiola rosea	LOTUS Database	35616633
Rhododendron anthopogon	LOTUS Database	35616633
Rhus coriaria	LOTUS Database	35616633
Rhynchosia beddomei	LOTUS Database	35616633
Ribes nigrum	LOTUS Database	35616633
Ribes viscosissimum	LOTUS Database	35616633
Ricinus communis	LOTUS Database	35616633
Ripariosida hermaphrodita	LOTUS Database	35616633
Roldana angulifolia	LOTUS Database	35616633
Roldana lobata	LOTUS Database	35616633
Rubia tinctorum	LOTUS Database	35616633
Rubus idaeus	LOTUS Database	35616633
Rumex chalepensis	LOTUS Database	35616633
Rumex japonicus	KNApSAcK Database	22123792
Rumex thyrsiflorus	Plant	KNApSAcK
Ruta angustifolia	LOTUS Database	35616633
Ruta graveolens	KNApSAcK Database	22123792
Salix caprea	LOTUS Database	35616633
Salix chaenomeloides	LOTUS Database	35616633
Salix songorica	KNApSAcK Database	22123792
Salsola collina	LOTUS Database	35616633
Salvia blepharophylla	Plant	KNApSAcK
Salvia rosmarinus	LOTUS Database	35616633
Sambucus nigra	LOTUS Database	35616633
Sarcomphalus mistol	LOTUS Database	35616633
Saruma henryi	LOTUS Database	35616633
Saussurea controversa	LOTUS Database	35616633
Saussurea gnaphaloides	KNApSAcK Database	22123792
Saussurea graminea	KNApSAcK Database	22123792
Saussurea involucrata	KNApSAcK Database	22123792
Saussurea nigrescens	KNApSAcK Database	22123792
Saussurea parviflora	KNApSAcK Database	22123792
Saussurea pulchella	KNApSAcK Database	22123792
Saxifraga cuneifolia	LOTUS Database	35616633
Saxifraga tolmiei	LOTUS Database	35616633
Scandosorbus intermedia	LOTUS Database	35616633
Schenkia spicata	LOTUS Database	35616633
Schinus molle	LOTUS Database	35616633
Scrophularia ilwensis	LOTUS Database	35616633
Scurrula atropurpurea	KNApSAcK Database	22123792
Scurrura atropurpurea	-	KNApSAcK
Sedum ewersii	KNApSAcK Database	22123792
Senecio nemorensis	KNApSAcK Database	22123792
Senecio viravira	KNApSAcK Database	22123792
Senecio yegua	KNApSAcK Database	22123792
Senna auriculata	LOTUS Database	35616633
Senna italica	LOTUS Database	35616633
Senna montana	LOTUS Database	35616633
Senna rugosa	LOTUS Database	35616633
Senna wislizeni	LOTUS Database	35616633
Serenoa repens	LOTUS Database	35616633
Silphium perfoliatum	LOTUS Database	35616633
Silphium perfoliatum L.	KNApSAcK Database	22123792
Sinoadina racemosa	KNApSAcK Database	22123792
Sinopodophyllum hexandrum	LOTUS Database	35616633
Solanum acaule	KNApSAcK Database	22123792
Solanum bulbocastanum	KNApSAcK Database	22123792
Solanum canasense	KNApSAcK Database	22123792
Solanum cardiophyllum	KNApSAcK Database	22123792
Solanum fendleri	KNApSAcK Database	22123792
Solanum hougasii	KNApSAcK Database	22123792
Solanum incanum	LOTUS Database	35616633
Solanum lycopersicum	KNApSAcK Database	22123792
Solanum lycopersicum var. cerasiforme	FooDB	PHYTOHUB
Solanum paniculatum	Plant	KNApSAcK
Solanum phureja	KNApSAcK Database	22123792
Solanum pinnacritisectum	KNApSAcK Database	22123792
Solanum tarijense	KNApSAcK Database	22123792
Solanum tuberosum	Plant	KNApSAcK
Solanum tuberosum L.	KNApSAcK Database	22123792
Solenostemma argel	LOTUS Database	35616633
Solidago altissima	KNApSAcK Database	22123792
Solidago canadensis	LOTUS Database	35616633
Solidago canadensis var. scabra	Plant	KNApSAcK
Solidago virgaurea	KNApSAcK Database	22123792
Sophora flavescens	KNApSAcK Database	22123792
Sophora japonica	KNApSAcK Database	22123792
Sophora tetraptera	LOTUS Database	35616633
Sorbus aucuparia	LOTUS Database	35616633
Spermacoce laevis Roxb.	KNApSAcK Database	22123792
Spermacoce pusilla	LOTUS Database	35616633
Spinacia oleracea	LOTUS Database	35616633
Stachys palustris L.	KNApSAcK Database	22123792
Strobilanthes crispus	Plant	KNApSAcK
Strychnos pseudoquina	LOTUS Database	35616633
Strychnos variabilis	Plant	KNApSAcK
Stylosanthes erecta	LOTUS Database	35616633
Styphnolobium japonicum	KNApSAcK Database	22123792
Syringa vulgaris	LOTUS Database	35616633
Syringa vulgaris L.	KNApSAcK Database	22123792
Syzygium jambos	LOTUS Database	35616633
Tabernaemontana heyneana	Plant	KNApSAcK
Tagetes elliptica	Plant	KNApSAcK
Tephrosia hamiltonii	LOTUS Database	35616633
Tephrosia vogelii	LOTUS Database	35616633
Terminalia catappa	LOTUS Database	35616633
Terminalia chebula	LOTUS Database	35616633
Terminalia myriocarpa	LOTUS Database	35616633
Thalassia ciliatum	KNApSAcK Database	22123792
Thalictrum foetidum	KNApSAcK Database	22123792
Tilia tomentosa	LOTUS Database	35616633
Toona sinensis	KNApSAcK Database	22123792
Tordylium apulum	KNApSAcK Database	22123792
Tribulus terrestris	KNApSAcK Database	22123792
Trichomanes alatum	LOTUS Database	35616633
Trichosanthes multiloba	LOTUS Database	35616633
Trifolium aureum	LOTUS Database	35616633
Trifolium polyphyllum	LOTUS Database	35616633
Trifolium pratense	Plant	KNApSAcK
Trillium undulatum	LOTUS Database	35616633
Tripodanthus acutifolius	LOTUS Database	35616633
Turnera ulmifolia	Plant	KNApSAcK
Tussilago farfara	KNApSAcK Database	22123792
Typha angustata	KNApSAcK Database	22123792
Umbellularia californica	LOTUS Database	35616633
Uncaria elliptica	KNApSAcK Database	22123792
Uncaria hirsuta	KNApSAcK Database	22123792
Urtica dioica	KNApSAcK Database	22123792
Vachellia tortilis	LOTUS Database	35616633
Vahlia capensis	LOTUS Database	35616633
Valeriana jatamansi	LOTUS Database	35616633
Varronia globosa	LOTUS Database	35616633
Verbascum phlomoides	LOTUS Database	35616633
Verbena hybrida	Plant	KNApSAcK
Vernonia amygdalina	LOTUS Database	35616633
Veronica spicata	Plant	KNApSAcK
Viburnum plicatum	LOTUS Database	35616633
Viburnum tinus	LOTUS Database	35616633
Vicia monantha	LOTUS Database	35616633
Vicia sativa	LOTUS Database	35616633
Vigna radiata	LOTUS Database	35616633
Vigna trilobata	LOTUS Database	35616633
Viola x wittrockiana	LOTUS Database	35616633
Visnea mocanera	LOTUS Database	35616633
Vitis vinifera	LOTUS Database	35616633
Vitis vulpina	LOTUS Database	35616633
Withania somnifera	LOTUS Database	35616633
Wrightia tinctoria	LOTUS Database	35616633
Xanthoceras sorbifolium	LOTUS Database	35616633
Xylopia poilanei	KNApSAcK Database	22123792
Zanthoxylum bungeanum	LOTUS Database	35616633
Zingiber mioga	Plant	KNApSAcK
Zingiber officinale	Plant	KNApSAcK
Ziziphus jujuba	KNApSAcK Database	22123792
Ziziphus lotus	LOTUS Database	35616633
Ziziphus spina-christi	LOTUS Database	35616633
Ziziphus spinosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
Flavone
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
1-benzopyran
Benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

rutinoside (CHEBI:28527 )
disaccharide derivative (CHEBI:28527 )
tetrahydroxyflavone (CHEBI:28527 )
quercetin O-glucoside (CHEBI:28527 )
flavonols (C05625 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	125 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.12 mg/mL	Not Available
LogP	-2.020 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
Water Solubility	3.54 g/L	ALOGPS
logP	0.15	ALOGPS
logP	-0.87	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.15 m³·mol⁻¹	ChemAxon
Polarizability	57.08 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0003249

DrugBank ID

DB01698

Phenol Explorer Compound ID

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Rutin

METLIN ID

3677

PubChem Compound

5280805

PDB ID

Not Available

ChEBI ID

28527

Good Scents ID

rw1302941

References

General References

Lindahl M, Tagesson C: Flavonoids as phospholipase A2 inhibitors: importance of their structure for selective inhibition of group II phospholipase A2. Inflammation. 1997 Jun;21(3):347-56. [PubMed:9246576 ]
Olthof MR, Hollman PC, Buijsman MN, van Amelsvoort JM, Katan MB: Chlorogenic acid, quercetin-3-rutinoside and black tea phenols are extensively metabolized in humans. J Nutr. 2003 Jun;133(6):1806-14. [PubMed:12771321 ]
Broks PD: Effect of o-(beta-hydroxyethyl)-rutoside in lymphangiography. AJR Am J Roentgenol. 1977 Feb;128(2):263-5. [PubMed:401613 ]
Hackett AM, Griffiths LA, Luyckx AS, van Cauwenberge H: Metabolism of hydroxyethylrutosides (HR): metabolism of [14C]-HR in man. Arzneimittelforschung. 1976;26(5):925-8. [PubMed:989368 ]
Bihari I, Meleg M: [Conservative management of lymphedema of the limbs]. Orv Hetil. 1991 Aug 4;132(31):1705-8. [PubMed:1866167 ]
Gerdin B, Svensjo E: Inhibitory effect of the flavonoid O-(beta-hydroxyethyl)-rutoside on increased microvascular permeability induced by various agents in rat skin. Int J Microcirc Clin Exp. 1983;2(1):39-46. [PubMed:6088413 ]
Kim H, Kong H, Choi B, Yang Y, Kim Y, Lim MJ, Neckers L, Jung Y: Metabolic and pharmacological properties of rutin, a dietary quercetin glycoside, for treatment of inflammatory bowel disease. Pharm Res. 2005 Sep;22(9):1499-509. Epub 2005 Aug 24. [PubMed:16132362 ]

Showing NP-Card for Rutin (NP0000213)

MOL for NP0000213 (Rutin)

3D MOL for NP0000213 (Rutin)

3D SDF for NP0000213 (Rutin)

3D-SDF for NP0000213 (Rutin)

PDB for NP0000213 (Rutin)

3D PDB for NP0000213 (Rutin)

SMILES for NP0000213 (Rutin)

INCHI for NP0000213 (Rutin)

Structure for NP0000213 (Rutin)

3D Structure for NP0000213 (Rutin)