NP-MRD: Showing NP-Card for 2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[(2s,4s,5s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2s,5s)-3,4,5-trihydroxy-6-({[(2r,4s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium (NP0269744)

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Record Information

Version

2.0

Created at

2022-09-08 15:20:18 UTC

Updated at

2022-09-08 15:20:19 UTC

NP-MRD ID

NP0269744

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[(2s,4s,5s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2s,5s)-3,4,5-trihydroxy-6-({[(2r,4s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Description

Petunidin 3-rutinoside-5-glucoside belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. 2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[(2s,4s,5s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2s,5s)-3,4,5-trihydroxy-6-({[(2r,4s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium is found in Petunia reitzii. Based on a literature review very few articles have been published on Petunidin 3-rutinoside-5-glucoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082217202D          

 55 60  0  0  1  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
  6 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 32 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 30 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  CHG  1   7   1
M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
    1.3042    7.7068    1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    7.2997    1.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    5.9839    1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451    4.9727    1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    3.6378    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    2.6841    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219    3.0895    1.1638 O   0  0  0  0  0  3  0  0  0  0  0  0
    3.6639    2.3362    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    2.8567    1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692    2.0184    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2037    2.5155    2.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8665    0.6932    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    0.1534    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219   -1.1731    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014   -2.1746    0.7458 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0980   -2.2967   -0.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630   -3.3074   -0.5149 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0360   -3.2325    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9339   -4.3127    0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443   -4.6033   -0.4629 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0407   -5.6994   -0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232   -4.6884    0.8871 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6728   -5.7355    0.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -3.4366    1.2294 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5361   -3.5885    0.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    1.0076    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.5395    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    1.3532    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    0.8494   -0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -0.4319   -0.3988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0842   -0.6238   -1.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -0.3061   -1.1773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1015   -0.3652   -2.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663   -0.0449   -2.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4538   -0.6379   -2.2162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3881   -1.0004   -3.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6951   -0.8690   -2.8345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5019   -1.8378   -3.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0263   -1.2346   -1.4267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3158   -0.7189   -1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1080   -0.6014   -0.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7827    0.1469    0.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1276    0.2631   -1.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7416    1.3668   -1.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956   -1.3249   -0.1769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5384   -2.6237   -0.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104   -1.0444    1.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4902    0.2127    1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695   -1.2169    0.8430 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0704   -0.7194    1.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    3.3944    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    4.4229    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    4.0885    0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955    5.6966    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    6.7334    0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1106    7.1674    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    7.6072    2.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    5.2260    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354    3.9082    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146    2.8738    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600    0.0829    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073   -1.8069    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851   -3.2811   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143   -2.3163    0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5596   -3.3777    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5419   -4.3477    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332   -4.4765   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797   -5.3492   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340   -5.0117    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236   -5.8282   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264   -3.3757    2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -4.4945    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -0.5129    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -0.9507   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629    0.6869   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439   -1.4099   -2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181    0.2474   -3.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484   -1.5773   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1128    0.1376   -3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3858   -1.5956   -4.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1647   -2.8737   -3.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5866   -1.7849   -3.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0672   -2.3329   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9721   -1.4400   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999   -1.4016    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7021   -0.2338    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3374    0.5875   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7610    2.1654   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772   -1.2623    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423   -3.3130   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967   -1.8002    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    0.1591    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -2.2654    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -1.3122    2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754    2.4134    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366    4.7960    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    6.6926    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 51  2  0
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 49 30  1  0
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 43 35  1  0
 24 15  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  4 59  1  0
 51 96  1  0
 53 97  1  0
 55 98  1  0
 30 75  1  6
 32 76  1  1
 33 77  1  0
 33 78  1  0
 35 79  1  1
 37 80  1  6
 38 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  6
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 41 86  1  1
 42 87  1  0
 43 88  1  1
 44 89  1  0
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 15 63  1  1
 17 64  1  6
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 20 68  1  6
 21 69  1  0
 22 70  1  1
 23 71  1  0
 24 72  1  1
 25 73  1  0
 12 62  1  0
 11 61  1  0
  9 60  1  0
M  CHG  1   7   1
M  END


  Mrv1652309082217202D          

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    1.4289    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
  6 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 32 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 30 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0269744

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(O)=C1O)C1=C(O[C@@H]2OC(CO[C@@H]3OC(C)[C@H](O)[C@H](O)C3O)[C@@H](O)C(O)C2O)C=C2C(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O21/c1-10-21(38)25(42)28(45)32(50-10)49-9-20-24(41)27(44)30(47)34(55-20)53-18-7-13-15(51-31(18)11-3-14(37)22(39)17(4-11)48-2)5-12(36)6-16(13)52-33-29(46)26(43)23(40)19(8-35)54-33/h3-7,10,19-21,23-30,32-35,38,40-47H,8-9H2,1-2H3,(H2-,36,37,39)/p+1/t10?,19?,20?,21-,23+,24+,25-,26-,27?,28?,29?,30?,32+,33+,34+/m0/s1

> <INCHI_KEY>
MPTHMSBOMBFQPY-OAOJWDOOSA-O

> <FORMULA>
C34H43O21

> <MOLECULAR_WEIGHT>
787.696

> <EXACT_MASS>
787.229134825

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
76.11823606237374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,5S)-3,4,5-trihydroxy-6-({[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_LOGP>
-3.560100000000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.439194573784867

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.663224156778236

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

> <JCHEM_POLAR_SURFACE_AREA>
340.74

> <JCHEM_REFRACTIVITY>
185.73470000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,5S)-3,4,5-trihydroxy-6-({[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24                                                            
CONECT   26   13    8   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27    6   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   49                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   35   44                                                  
CONECT   44   43                                                            
CONECT   45   32   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   30   50                                                  
CONECT   50   49                                                            
CONECT   51    5   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52    3   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₃O₂₁

Average Mass

787.6960 Da

Monoisotopic Mass

787.22913 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(O)=C1O)C1=C(O[C@@H]2OC(CO[C@@H]3OC(C)[C@H](O)[C@H](O)C3O)[C@@H](O)C(O)C2O)C=C2C(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C34H42O21/c1-10-21(38)25(42)28(45)32(50-10)49-9-20-24(41)27(44)30(47)34(55-20)53-18-7-13-15(51-31(18)11-3-14(37)22(39)17(4-11)48-2)5-12(36)6-16(13)52-33-29(46)26(43)23(40)19(8-35)54-33/h3-7,10,19-21,23-30,32-35,38,40-47H,8-9H2,1-2H3,(H2-,36,37,39)/p+1/t10?,19?,20?,21-,23+,24+,25-,26-,27?,28?,29?,30?,32+,33+,34+/m0/s1

InChI Key

MPTHMSBOMBFQPY-OAOJWDOOSA-O

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Petunia reitzii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Methoxyphenol
Benzopyran
1-benzopyran
Phenol ether
Catechol
Anisole
Phenoxy compound
Methoxybenzene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxane
Heteroaromatic compound
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Anthocyanidins (LMPK12010355 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00006732

Chemspider ID

24842402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44256960

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[(2s,4s,5s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2s,5s)-3,4,5-trihydroxy-6-({[(2r,4s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium (NP0269744)

MOL for NP0269744 (2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[(2s,4s,5s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2s,5s)-3,4,5-trihydroxy-6-({[(2r,4s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium)

3D MOL for NP0269744 (2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[(2s,4s,5s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2s,5s)-3,4,5-trihydroxy-6-({[(2r,4s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium)

3D SDF for NP0269744 (2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[(2s,4s,5s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2s,5s)-3,4,5-trihydroxy-6-({[(2r,4s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium)

3D-SDF for NP0269744 (2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[(2s,4s,5s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2s,5s)-3,4,5-trihydroxy-6-({[(2r,4s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium)

PDB for NP0269744 (2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[(2s,4s,5s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2s,5s)-3,4,5-trihydroxy-6-({[(2r,4s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium)

3D PDB for NP0269744 (2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[(2s,4s,5s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2s,5s)-3,4,5-trihydroxy-6-({[(2r,4s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium)

SMILES for NP0269744 (2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[(2s,4s,5s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2s,5s)-3,4,5-trihydroxy-6-({[(2r,4s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium)

INCHI for NP0269744 (2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[(2s,4s,5s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2s,5s)-3,4,5-trihydroxy-6-({[(2r,4s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium)

Structure for NP0269744 (2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[(2s,4s,5s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2s,5s)-3,4,5-trihydroxy-6-({[(2r,4s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium)

3D Structure for NP0269744 (2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[(2s,4s,5s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2s,5s)-3,4,5-trihydroxy-6-({[(2r,4s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium)