NP-MRD: Showing NP-Card for cyanidin 3-rutinoside (NP0037212)

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Record Information

Version

2.0

Created at

2021-06-20 20:11:16 UTC

Updated at

2021-06-30 00:09:17 UTC

NP-MRD ID

NP0037212

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cyanidin 3-rutinoside

Provided By

JEOL Database JEOL Logo

Description

Cyanidin 3-rutinoside, also known as keracyanin or sambucin, belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Thus, cyanidin 3-rutinoside is considered to be a flavonoid. Cyanidin 3-rutinoside is found, on average, in the highest concentration within a few different foods, such as blackberries (Rubus), andean blackberries (Rubus glaucus), and sweet cherries (Prunus avium) and in a lower concentration in gooseberries (Ribes uva-crispa), rubus (blackberry, raspberry), and red raspberries (Rubus idaeus). Cyanidin 3-rutinoside has also been detected, but not quantified in, several different foods, such as rose hips (Rosa), garden rhubarbs (Rheum rhabarbarum), common grapes (Vitis vinifera), nectarines (Prunus persica var. Nucipersica), and highbush blueberries (Vaccinium corymbosum). This could make cyanidin 3-rutinoside a potential biomarker for the consumption of these foods. Cyanidin 3-rutinoside is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. cyanidin 3-rutinoside is found in Asparagus offcinalis, Petunia exserta, Prunus persica, Prunus spinosa and Rubus coreanus. cyanidin 3-rutinoside was first documented in 2020 (PMID: 33274583). Based on a literature review very few articles have been published on Cyanidin 3-rutinoside (PMID: 34369352) (PMID: 34305977) (PMID: 34025706) (PMID: 33233829).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122113D          

 73 77  0  0  0  0            999 V2000
    0.0733   -4.9002   -2.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -3.5166   -2.6416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5297   -3.2230   -3.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -1.9281   -4.2626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6439   -0.8907   -3.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -0.8574   -2.9617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2557    0.1639   -1.8356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7019   -0.3703   -0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    0.4513    0.5271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3170   -0.2127    1.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    0.2297    2.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -0.1078    3.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    0.2947    4.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266   -0.0347    4.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6432   -0.7778    4.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757    0.3782    6.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267    1.1335    7.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    1.5692    8.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    1.4768    6.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    1.0602    5.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    1.4593    4.9753 O   0  3  0  0  0  3  0  0  0  0  0  0
   -0.9030    0.9438    3.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    1.2768    3.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    2.4373    4.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    2.8059    3.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.0055    3.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    2.3007    2.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032    0.8525    2.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    0.0566    1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    0.4796    2.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.8486    0.3197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6137    2.7304    1.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    2.4658   -0.9661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2079    3.7279   -1.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275    1.5314   -2.1546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2183    2.1374   -3.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -1.7262   -4.8283 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2723   -2.5514   -5.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -2.0681   -3.7723 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4122   -2.0435   -4.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -3.4565   -3.1770 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8262   -3.6772   -2.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -4.9312   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -5.1719   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796   -5.6633   -2.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -2.8023   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -1.8616   -5.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -0.5786   -3.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485   -1.8480   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    0.2636   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    0.5224    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747   -0.7147    2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -0.9557    4.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713    0.1160    6.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7058    1.2791    8.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    2.0703    7.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    3.0750    4.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789    3.7082    4.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    3.1245    3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.4927    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -0.4465    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    1.7752    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    3.6225    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    2.6992   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    4.0013   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    1.4548   -2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    1.7326   -4.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -0.6887   -5.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401   -2.5227   -6.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -1.3117   -2.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -2.3974   -3.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -4.2168   -3.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244   -4.6310   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 39 40  1  0  0  0  0
 17 16  1  0  0  0  0
 41 39  1  0  0  0  0
 16 14  2  0  0  0  0
 14 13  1  0  0  0  0
 39 37  1  0  0  0  0
 20 19  1  0  0  0  0
 19 17  2  0  0  0  0
 37  4  1  0  0  0  0
  4  3  1  0  0  0  0
 20 13  1  0  0  0  0
  3  2  1  0  0  0  0
 13 12  2  0  0  0  0
  2 41  1  0  0  0  0
 12 11  1  0  0  0  0
  4  5  1  0  0  0  0
 11 22  2  0  0  0  0
 22 21  1  0  0  0  0
 21 20  2  0  0  0  0
 23 24  2  0  0  0  0
  9  8  1  0  0  0  0
 24 25  1  0  0  0  0
  8  7  1  0  0  0  0
 25 26  2  0  0  0  0
  7 35  1  0  0  0  0
 26 28  1  0  0  0  0
 35 33  1  0  0  0  0
 28 30  2  0  0  0  0
 30 23  1  0  0  0  0
 22 23  1  0  0  0  0
 11 10  1  0  0  0  0
 33 31  1  0  0  0  0
 26 27  1  0  0  0  0
 31  9  1  0  0  0  0
 28 29  1  0  0  0  0
 14 15  1  0  0  0  0
 35 36  1  0  0  0  0
 17 18  1  0  0  0  0
  6  5  1  0  0  0  0
 41 42  1  0  0  0  0
  2  1  1  0  0  0  0
 37 38  1  0  0  0  0
 33 34  1  0  0  0  0
 31 32  1  0  0  0  0
  9 10  1  0  0  0  0
 38 69  1  0  0  0  0
 42 73  1  0  0  0  0
 41 72  1  6  0  0  0
  4 47  1  6  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  1  0  0  0
 37 68  1  6  0  0  0
 39 70  1  1  0  0  0
 40 71  1  0  0  0  0
 34 65  1  0  0  0  0
  9 51  1  1  0  0  0
 35 66  1  6  0  0  0
 36 67  1  0  0  0  0
 32 63  1  0  0  0  0
 31 62  1  6  0  0  0
  7 50  1  1  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
 33 64  1  1  0  0  0
 16 54  1  0  0  0  0
 19 56  1  0  0  0  0
 12 52  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 30 61  1  0  0  0  0
 27 59  1  0  0  0  0
 29 60  1  0  0  0  0
 15 53  1  0  0  0  0
 18 55  1  0  0  0  0
M  CHG  1  21   1
M  END

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    0.0733   -4.9002   -2.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -3.5166   -2.6416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5297   -3.2230   -3.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -1.9281   -4.2626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6439   -0.8907   -3.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -0.8574   -2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    0.1639   -1.8356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7019   -0.3703   -0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    0.4513    0.5271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3170   -0.2127    1.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    0.2297    2.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -0.1078    3.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    0.2947    4.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266   -0.0347    4.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6432   -0.7778    4.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757    0.3782    6.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267    1.1335    7.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    1.5692    8.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    1.4768    6.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    1.0602    5.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    1.4593    4.9753 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.9030    0.9438    3.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    1.2768    3.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    2.4373    4.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    2.8059    3.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.0055    3.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    2.3007    2.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032    0.8525    2.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    0.0566    1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    0.4796    2.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.8486    0.3197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6137    2.7304    1.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    2.4658   -0.9661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2079    3.7279   -1.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275    1.5314   -2.1546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2183    2.1374   -3.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -1.7262   -4.8283 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2723   -2.5514   -5.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -2.0681   -3.7723 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4122   -2.0435   -4.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -3.4565   -3.1770 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8262   -3.6772   -2.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -4.9312   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -5.1719   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796   -5.6633   -2.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -2.8023   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -1.8616   -5.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -0.5786   -3.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485   -1.8480   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    0.2636   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    0.5224    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747   -0.7147    2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -0.9557    4.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713    0.1160    6.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7058    1.2791    8.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    2.0703    7.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    3.0750    4.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789    3.7082    4.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    3.1245    3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.4927    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -0.4465    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    1.7752    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    3.6225    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    2.6992   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    4.0013   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    1.4548   -2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    1.7326   -4.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -0.6887   -5.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401   -2.5227   -6.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -1.3117   -2.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -2.3974   -3.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -4.2168   -3.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244   -4.6310   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
 39 40  1  0
 17 16  1  0
 41 39  1  0
 16 14  2  0
 14 13  1  0
 39 37  1  0
 20 19  1  0
 19 17  2  0
 37  4  1  0
  4  3  1  0
 20 13  1  0
  3  2  1  0
 13 12  2  0
  2 41  1  0
 12 11  1  0
  4  5  1  0
 11 22  2  0
 22 21  1  0
 21 20  2  0
 23 24  2  0
  9  8  1  0
 24 25  1  0
  8  7  1  0
 25 26  2  0
  7 35  1  0
 26 28  1  0
 35 33  1  0
 28 30  2  0
 30 23  1  0
 22 23  1  0
 11 10  1  0
 33 31  1  0
 26 27  1  0
 31  9  1  0
 28 29  1  0
 14 15  1  0
 35 36  1  0
 17 18  1  0
  6  5  1  0
 41 42  1  0
  2  1  1  0
 37 38  1  0
 33 34  1  0
 31 32  1  0
  9 10  1  0
 38 69  1  0
 42 73  1  0
 41 72  1  6
  4 47  1  6
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
 37 68  1  6
 39 70  1  1
 40 71  1  0
 34 65  1  0
  9 51  1  1
 35 66  1  6
 36 67  1  0
 32 63  1  0
 31 62  1  6
  7 50  1  1
  6 48  1  0
  6 49  1  0
 33 64  1  1
 16 54  1  0
 19 56  1  0
 12 52  1  0
 24 57  1  0
 25 58  1  0
 30 61  1  0
 27 59  1  0
 29 60  1  0
 15 53  1  0
 18 55  1  0
M  CHG  1  21   1
M  END


  Mrv1652306202122113D          

 73 77  0  0  0  0            999 V2000
    0.0733   -4.9002   -2.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -3.5166   -2.6416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5297   -3.2230   -3.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -1.9281   -4.2626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6439   -0.8907   -3.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -0.8574   -2.9617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2557    0.1639   -1.8356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7019   -0.3703   -0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    0.4513    0.5271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3170   -0.2127    1.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    0.2297    2.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -0.1078    3.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    0.2947    4.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266   -0.0347    4.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6432   -0.7778    4.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757    0.3782    6.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267    1.1335    7.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    1.5692    8.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    1.4768    6.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    1.0602    5.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    1.4593    4.9753 O   0  3  0  0  0  3  0  0  0  0  0  0
   -0.9030    0.9438    3.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    1.2768    3.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    2.4373    4.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    2.8059    3.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.0055    3.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    2.3007    2.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032    0.8525    2.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    0.0566    1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    0.4796    2.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.8486    0.3197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6137    2.7304    1.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    2.4658   -0.9661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2079    3.7279   -1.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275    1.5314   -2.1546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2183    2.1374   -3.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -1.7262   -4.8283 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2723   -2.5514   -5.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -2.0681   -3.7723 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4122   -2.0435   -4.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -3.4565   -3.1770 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8262   -3.6772   -2.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -4.9312   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -5.1719   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796   -5.6633   -2.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -2.8023   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -1.8616   -5.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -0.5786   -3.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485   -1.8480   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    0.2636   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    0.5224    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747   -0.7147    2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -0.9557    4.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713    0.1160    6.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7058    1.2791    8.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    2.0703    7.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    3.0750    4.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789    3.7082    4.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    3.1245    3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.4927    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -0.4465    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    1.7752    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    3.6225    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    2.6992   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    4.0013   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    1.4548   -2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    1.7326   -4.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -0.6887   -5.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401   -2.5227   -6.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -1.3117   -2.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -2.3974   -3.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -4.2168   -3.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244   -4.6310   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 39 40  1  0  0  0  0
 17 16  1  0  0  0  0
 41 39  1  0  0  0  0
 16 14  2  0  0  0  0
 14 13  1  0  0  0  0
 39 37  1  0  0  0  0
 20 19  1  0  0  0  0
 19 17  2  0  0  0  0
 37  4  1  0  0  0  0
  4  3  1  0  0  0  0
 20 13  1  0  0  0  0
  3  2  1  0  0  0  0
 13 12  2  0  0  0  0
  2 41  1  0  0  0  0
 12 11  1  0  0  0  0
  4  5  1  0  0  0  0
 11 22  2  0  0  0  0
 22 21  1  0  0  0  0
 21 20  2  0  0  0  0
 23 24  2  0  0  0  0
  9  8  1  0  0  0  0
 24 25  1  0  0  0  0
  8  7  1  0  0  0  0
 25 26  2  0  0  0  0
  7 35  1  0  0  0  0
 26 28  1  0  0  0  0
 35 33  1  0  0  0  0
 28 30  2  0  0  0  0
 30 23  1  0  0  0  0
 22 23  1  0  0  0  0
 11 10  1  0  0  0  0
 33 31  1  0  0  0  0
 26 27  1  0  0  0  0
 31  9  1  0  0  0  0
 28 29  1  0  0  0  0
 14 15  1  0  0  0  0
 35 36  1  0  0  0  0
 17 18  1  0  0  0  0
  6  5  1  0  0  0  0
 41 42  1  0  0  0  0
  2  1  1  0  0  0  0
 37 38  1  0  0  0  0
 33 34  1  0  0  0  0
 31 32  1  0  0  0  0
  9 10  1  0  0  0  0
 38 69  1  0  0  0  0
 42 73  1  0  0  0  0
 41 72  1  6  0  0  0
  4 47  1  6  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  1  0  0  0
 37 68  1  6  0  0  0
 39 70  1  1  0  0  0
 40 71  1  0  0  0  0
 34 65  1  0  0  0  0
  9 51  1  1  0  0  0
 35 66  1  6  0  0  0
 36 67  1  0  0  0  0
 32 63  1  0  0  0  0
 31 62  1  6  0  0  0
  7 50  1  1  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
 33 64  1  1  0  0  0
 16 54  1  0  0  0  0
 19 56  1  0  0  0  0
 12 52  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 30 61  1  0  0  0  0
 27 59  1  0  0  0  0
 29 60  1  0  0  0  0
 15 53  1  0  0  0  0
 18 55  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
NP0037212

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=[O+]C(=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([H])=C2C(O[H])=C1[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1

> <INCHI_KEY>
USNPULRDBDVJAO-FXCAAIILSA-O

> <FORMULA>
C27H31O15

> <MOLECULAR_WEIGHT>
595.526

> <EXACT_MASS>
595.166295322

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
56.92927508498846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <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}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-0.6440999999999995

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.4579561260322205

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3883291566430795

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
252.35999999999996

> <JCHEM_REFRACTIVITY>
147.12710000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.72e-01 g/l

> <JCHEM_TRADITIONAL_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}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    0.0733   -4.9002   -2.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -3.5166   -2.6416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5297   -3.2230   -3.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -1.9281   -4.2626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6439   -0.8907   -3.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -0.8574   -2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    0.1639   -1.8356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7019   -0.3703   -0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    0.4513    0.5271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3170   -0.2127    1.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    0.2297    2.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -0.1078    3.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8266   -0.0347    4.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6432   -0.7778    4.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757    0.3782    6.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267    1.1335    7.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    1.5692    8.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    1.4768    6.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    1.0602    5.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    1.4593    4.9753 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.9030    0.9438    3.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    1.2768    3.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    2.4373    4.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    2.8059    3.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.0055    3.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    2.3007    2.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032    0.8525    2.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    0.0566    1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    0.4796    2.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.8486    0.3197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6137    2.7304    1.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    2.4658   -0.9661 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6275    1.5314   -2.1546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2183    2.1374   -3.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -1.7262   -4.8283 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1086   -2.0681   -3.7723 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4122   -2.0435   -4.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -3.4565   -3.1770 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8262   -3.6772   -2.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -4.9312   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -5.1719   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796   -5.6633   -2.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -2.8023   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -1.8616   -5.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -0.5786   -3.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485   -1.8480   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    0.2636   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    0.5224    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747   -0.7147    2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -0.9557    4.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713    0.1160    6.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7058    1.2791    8.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    2.0703    7.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    3.0750    4.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789    3.7082    4.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    3.1245    3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.4927    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -0.4465    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    1.7752    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    3.6225    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    2.6992   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    4.0013   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    1.4548   -2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    1.7326   -4.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -0.6887   -5.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401   -2.5227   -6.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -1.3117   -2.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -2.3974   -3.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -4.2168   -3.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244   -4.6310   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
 39 40  1  0
 17 16  1  0
 41 39  1  0
 16 14  2  0
 14 13  1  0
 39 37  1  0
 20 19  1  0
 19 17  2  0
 37  4  1  0
  4  3  1  0
 20 13  1  0
  3  2  1  0
 13 12  2  0
  2 41  1  0
 12 11  1  0
  4  5  1  0
 11 22  2  0
 22 21  1  0
 21 20  2  0
 23 24  2  0
  9  8  1  0
 24 25  1  0
  8  7  1  0
 25 26  2  0
  7 35  1  0
 26 28  1  0
 35 33  1  0
 28 30  2  0
 30 23  1  0
 22 23  1  0
 11 10  1  0
 33 31  1  0
 26 27  1  0
 31  9  1  0
 28 29  1  0
 14 15  1  0
 35 36  1  0
 17 18  1  0
  6  5  1  0
 41 42  1  0
  2  1  1  0
 37 38  1  0
 33 34  1  0
 31 32  1  0
  9 10  1  0
 38 69  1  0
 42 73  1  0
 41 72  1  6
  4 47  1  6
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
 37 68  1  6
 39 70  1  1
 40 71  1  0
 34 65  1  0
  9 51  1  1
 35 66  1  6
 36 67  1  0
 32 63  1  0
 31 62  1  6
  7 50  1  1
  6 48  1  0
  6 49  1  0
 33 64  1  1
 16 54  1  0
 19 56  1  0
 12 52  1  0
 24 57  1  0
 25 58  1  0
 30 61  1  0
 27 59  1  0
 29 60  1  0
 15 53  1  0
 18 55  1  0
M  CHG  1  21   1
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.073  -4.900  -2.098  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.416  -3.517  -2.642  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.530  -3.223  -3.675  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.361  -1.928  -4.263  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.644  -0.891  -3.317  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.030  -0.857  -2.962  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.256   0.164  -1.836  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.702  -0.370  -0.620  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.935   0.451   0.527  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.317  -0.213   1.654  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.760   0.230   2.877  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.049  -0.108   3.276  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.539   0.295   4.524  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.827  -0.035   4.993  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.643  -0.778   4.186  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.276   0.378   6.248  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.427   1.133   7.047  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.801   1.569   8.280  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.154   1.477   6.613  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.713   1.060   5.361  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.409   1.459   4.975  0.00  0.00           O+1
HETATM   22  C   UNK     0      -0.903   0.944   3.737  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.514   1.277   3.503  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.061   2.437   4.099  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.400   2.806   3.914  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.215   2.006   3.130  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.528   2.301   2.904  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.703   0.853   2.548  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.505   0.057   1.783  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.376   0.480   2.730  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.315   1.849   0.320  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.614   2.730   1.421  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.858   2.466  -0.966  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.208   3.728  -1.171  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.628   1.531  -2.155  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.218   2.137  -3.306  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.059  -1.726  -4.828  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.272  -2.551  -5.985  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.109  -2.068  -3.772  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.412  -2.043  -4.381  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.854  -3.457  -3.177  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.826  -3.677  -2.148  0.00  0.00           O+0
HETATM   43  H   UNK     0      -0.971  -4.931  -1.769  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.709  -5.172  -1.251  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.180  -5.663  -2.877  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.288  -2.802  -1.818  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.074  -1.862  -5.093  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.615  -0.579  -3.845  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.349  -1.848  -2.618  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.341   0.264  -1.703  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.019   0.522   0.684  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.675  -0.715   2.620  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.497  -0.956   4.622  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.271   0.116   6.596  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.706   1.279   8.497  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.493   2.070   7.236  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.431   3.075   4.722  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.779   3.708   4.386  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.754   3.124   3.370  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.383   0.493   1.792  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.047  -0.447   2.263  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.222   1.775   0.271  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.376   3.623   1.078  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.925   2.699  -0.858  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.450   4.001  -2.080  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.547   1.455  -2.331  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.803   1.733  -4.091  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.195  -0.689  -5.155  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.240  -2.523  -6.137  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.115  -1.312  -2.978  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.015  -2.397  -3.696  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.018  -4.217  -3.951  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.824  -4.631  -1.948  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3   41    1   46                                             
CONECT    3    4    2                                                       
CONECT    4   37    3    5   47                                             
CONECT    5    4    6                                                       
CONECT    6    7    5   48   49                                             
CONECT    7    6    8   35   50                                             
CONECT    8    9    7                                                       
CONECT    9    8   31   10   51                                             
CONECT   10   11    9                                                       
CONECT   11   12   22   10                                                  
CONECT   12   13   11   52                                                  
CONECT   13   14   20   12                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14   53                                                       
CONECT   16   17   14   54                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   55                                                       
CONECT   19   20   17   56                                                  
CONECT   20   19   13   21                                                  
CONECT   21   22   20                                                       
CONECT   22   11   21   23                                                  
CONECT   23   24   30   22                                                  
CONECT   24   23   25   57                                                  
CONECT   25   24   26   58                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   59                                                       
CONECT   28   26   30   29                                                  
CONECT   29   28   60                                                       
CONECT   30   28   23   61                                                  
CONECT   31   33    9   32   62                                             
CONECT   32   31   63                                                       
CONECT   33   35   31   34   64                                             
CONECT   34   33   65                                                       
CONECT   35    7   33   36   66                                             
CONECT   36   35   67                                                       
CONECT   37   39    4   38   68                                             
CONECT   38   37   69                                                       
CONECT   39   40   41   37   70                                             
CONECT   40   39   71                                                       
CONECT   41   39    2   42   72                                             
CONECT   42   41   73                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    4                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    9                                                            
CONECT   52   12                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   27                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   31                                                            
CONECT   63   32                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   40                                                            
CONECT   72   41                                                            
CONECT   73   42                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

RDKit          3D

73 77  0  0  0  0  0  0  0  0999 V2000
    0.0733   -4.9002   -2.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -3.5166   -2.6416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5297   -3.2230   -3.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6439   -0.8907   -3.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -0.8574   -2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    0.1639   -1.8356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7019   -0.3703   -0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    0.4513    0.5271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3170   -0.2127    1.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    0.2297    2.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -0.1078    3.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    0.2947    4.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8013    1.5692    8.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    1.4768    6.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    1.0602    5.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5142    1.2768    3.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    2.4373    4.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    2.8059    3.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.0055    3.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    2.3007    2.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032    0.8525    2.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    0.0566    1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    0.4796    2.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.8486    0.3197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6137    2.7304    1.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6275    1.5314   -2.1546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2183    2.1374   -3.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -1.7262   -4.8283 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2723   -2.5514   -5.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -2.0681   -3.7723 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4122   -2.0435   -4.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -3.4565   -3.1770 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8262   -3.6772   -2.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -4.9312   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -5.1719   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796   -5.6633   -2.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -2.8023   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -1.8616   -5.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -0.5786   -3.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485   -1.8480   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    0.2636   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    0.5224    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747   -0.7147    2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -0.9557    4.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713    0.1160    6.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7058    1.2791    8.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    2.0703    7.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    3.0750    4.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789    3.7082    4.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    3.1245    3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.4927    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -0.4465    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    1.7752    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    3.6225    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    2.6992   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    4.0013   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    1.4548   -2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    1.7326   -4.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -0.6887   -5.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401   -2.5227   -6.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -1.3117   -2.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -2.3974   -3.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -4.2168   -3.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244   -4.6310   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
 39 40  1  0
 17 16  1  0
 41 39  1  0
 16 14  2  0
 14 13  1  0
 39 37  1  0
 20 19  1  0
 19 17  2  0
 37  4  1  0
  4  3  1  0
 20 13  1  0
  3  2  1  0
 13 12  2  0
  2 41  1  0
 12 11  1  0
  4  5  1  0
 11 22  2  0
 22 21  1  0
 21 20  2  0
 23 24  2  0
  9  8  1  0
 24 25  1  0
  8  7  1  0
 25 26  2  0
  7 35  1  0
 26 28  1  0
 35 33  1  0
 28 30  2  0
 30 23  1  0
 22 23  1  0
 11 10  1  0
 33 31  1  0
 26 27  1  0
 31  9  1  0
 28 29  1  0
 14 15  1  0
 35 36  1  0
 17 18  1  0
  6  5  1  0
 41 42  1  0
  2  1  1  0
 37 38  1  0
 33 34  1  0
 31 32  1  0
  9 10  1  0
 38 69  1  0
 42 73  1  0
 41 72  1  6
  4 47  1  6
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
 37 68  1  6
 39 70  1  1
 40 71  1  0
 34 65  1  0
  9 51  1  1
 35 66  1  6
 36 67  1  0
 32 63  1  0
 31 62  1  6
  7 50  1  1
  6 48  1  0
  6 49  1  0
 33 64  1  1
 16 54  1  0
 19 56  1  0
 12 52  1  0
 24 57  1  0
 25 58  1  0
 30 61  1  0
 27 59  1  0
 29 60  1  0
 15 53  1  0
 18 55  1  0
M  CHG  1  21   1
M  END

View in JSmol

Synonyms

Value	Source
Cyanidin 3-O-rhamnosylglucoside	ChEBI
Cyanidin 3-rhamnoglucoside	ChEBI
Keracyanin	Kegg
Antirrhinin	HMDB
Ceracyanin	HMDB
Cyaninoside	HMDB
Keracyanin, inn	HMDB
Meralop	HMDB
Noctilux	HMDB
Nyctalux	HMDB
Oleocyanin	HMDB
Prunicyanin	HMDB
Sambucin	HMDB
Sambucine	HMDB
Cyanidin-3-rutinoside	HMDB
Cyanidin 3-rutinoside	MeSH

Chemical Formula

C₂₇H₃₁O₁₅

Average Mass

595.5260 Da

Monoisotopic Mass

595.16630 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}-1lambda4-chromen-1-ylium

Traditional 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}-1lambda4-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=[O+]C(=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([H])=C2C(O[H])=C1[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1

InChI Key

USNPULRDBDVJAO-FXCAAIILSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 750 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 750 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Asparagus officinalis	JEOL database	Sukaguchi, Y., et al, Phytochem. 69, 1763 (2008)
Cinnamomum	FooDB	KNAPSACK
Euterpe oleracea	KNApSAcK Database	22123792
Fragaria x ananassa	FooDB	PHENOL EXPLORER
Litchi chinensis	FooDB	KNAPSACK
Manihot esculenta	FooDB	KNAPSACK
Musa acuminata	FooDB	KNAPSACK
Musa x paradisiaca	FooDB	KNAPSACK
Olea europaea	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Oryza sativa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Petunia exserta	LOTUS Database	35616633
Photinia melanocarpa	FooDB	PHENOL EXPLORER
Prunus avium	FooDB	L. Gao, and G. Mazza. Characterization, Quantitation, and Distribution of Anthocyanins and Colorl...
Prunus cerasus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus domestica	FooDB	PHENOL EXPLORER
Prunus persica	LOTUS Database	35616633
Prunus persica var. nucipersica	FooDB	PHENOL EXPLORER
Prunus persica var. persica	FooDB	PHENOL EXPLORER
Prunus spinosa	LOTUS Database	35616633
Punica granatum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Rheum rhabarbarum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ribes nigrum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ribes rubrum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ribes uva-crispa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Rosa	FooDB	KNAPSACK
Rubus chamaemorus	FooDB	PHENOL EXPLORER
Rubus coreanus	LOTUS Database	35616633
Rubus idaeus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Rumex	FooDB	KNAPSACK
Sambucus nigra	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Triticum	FooDB	KNAPSACK
Vaccinium angustifolium	FooDB	PHENOL EXPLORER
Vaccinium corymbosum	FooDB	PHENOL EXPLORER
Vitis aestivalis	FooDB	PHENOL EXPLORER
Vitis vinifera L.	FooDB	PHENOL EXPLORER

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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
logP	0.48	ALOGPS
logP	-0.64	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	252.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	147.13 m³·mol⁻¹	ChemAxon
Polarizability	56.93 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

HMDB0031458

DrugBank ID

Not Available

Phenol Explorer Compound ID

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Antirrhinin

METLIN ID

Not Available

PubChem Compound

441674

PDB ID

Not Available

ChEBI ID

28064

Good Scents ID

Not Available

References

General References

Schlesinger N, Lipsky PE, Jablonski K, Jarjour W, Brunetti L, Young NA: Components of tart cherry juice inhibit NFkappaB activation and inflammation in acute gout. Clin Exp Rheumatol. 2021 Jul 24. pii: 17337. [PubMed:34369352 ]
Valderrama-Soto D, Salazar J, Sepulveda-Gonzalez A, Silva-Andrade C, Gardana C, Morales H, Battistoni B, Jimenez-Munoz P, Gonzalez M, Pena-Neira A, Infante R, Pacheco I: Detection of Quantitative Trait Loci Controlling the Content of Phenolic Compounds in an Asian Plum (Prunus salicina L.) F1 Population. Front Plant Sci. 2021 Jul 9;12:679059. doi: 10.3389/fpls.2021.679059. eCollection 2021. [PubMed:34305977 ]
Li S, Cui H, Wang J, Hou F, Xiong X, Kang X, Xing G: Qualitative and Quantitative Analysis on Flavonoid Distribution in Different Floral Parts of 42 Hemerocallis Accessions. Front Plant Sci. 2021 May 7;12:670506. doi: 10.3389/fpls.2021.670506. eCollection 2021. [PubMed:34025706 ]
Lee GH, Hoang TH, Jung ES, Jung SJ, Han SK, Chung MJ, Chae SW, Chae HJ: Anthocyanins attenuate endothelial dysfunction through regulation of uncoupling of nitric oxide synthase in aged rats. Aging Cell. 2020 Dec;19(12):e13279. doi: 10.1111/acel.13279. Epub 2020 Dec 3. [PubMed:33274583 ]
Xue H, Tan J, Li Q, Tang J, Cai X: Ultrasound-Assisted Deep Eutectic Solvent Extraction of Anthocyanins from Blueberry Wine Residues: Optimization, Identification, and HepG2 Antitumor Activity. Molecules. 2020 Nov 20;25(22). pii: molecules25225456. doi: 10.3390/molecules25225456. [PubMed:33233829 ]
Sukaguchi, Y., et al. (2008). Sukaguchi, Y., et al, Phytochem. 69, 1763 (2008). Phytochem..

Showing NP-Card for cyanidin 3-rutinoside (NP0037212)

MOL for NP0037212 (cyanidin 3-rutinoside)

3D MOL for NP0037212 (cyanidin 3-rutinoside)

3D SDF for NP0037212 (cyanidin 3-rutinoside)

3D-SDF for NP0037212 (cyanidin 3-rutinoside)

PDB for NP0037212 (cyanidin 3-rutinoside)

3D PDB for NP0037212 (cyanidin 3-rutinoside)

SMILES for NP0037212 (cyanidin 3-rutinoside)

INCHI for NP0037212 (cyanidin 3-rutinoside)

Structure for NP0037212 (cyanidin 3-rutinoside)

3D Structure for NP0037212 (cyanidin 3-rutinoside)