NP-MRD: Showing NP-Card for cyanidin 3,5-di-O-beta-glucopyranoside. Cyanin (NP0030986)

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Record Information

Version

2.0

Created at

2021-06-19 22:11:55 UTC

Updated at

2021-06-29 23:59:18 UTC

NP-MRD ID

NP0030986

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cyanidin 3,5-di-O-beta-glucopyranoside. Cyanin

Provided By

JEOL Database JEOL Logo

Description

Cyanidin-3,5-diglucoside 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. cyanidin 3,5-di-O-beta-glucopyranoside. Cyanin is found in Acacia leucophloea , Aechmea tillandsioides, Allium cepa, Allium schoenoprasum, Amelanchier sanguinea, Ananas comosus , Caesalpinia pulcherrima , Camellia sp., Clitoria ternatea , Cyclamen persicum , Desmodium aparines, Dianthus caryophyllus , Dicentra sp., Dipteronia sinensis, Erythrina spp., Euphorbia tirucalli , Fragaria spp., Fuchsia sp., Geranium sylvaticum, Hibiscus spp., Koenigia coriaria, Lathyrus sativus , Lobostemon spp., Lonicera caerulea, Malus spp. , Metrosideros spp., Millettia zechiana, Morus alba , Ocimum basilicum , Oenothera affinis, Oenothera odorata, Paeonia suffruticosa, Pelargonium dolomiticum, Penstemon palmeri, Penstemon spp., Perilla frutescens, Phaseolus vulgaris, Aronia melanocarpa, Pisum sativum , Prunus spp. , Puya densiflora, Rhaponticum carthamoides , Rheum spp., Rheum tataricum, Rhododendron simsii, Rhododendron spp., Rosa spp., Sambucus canadensis , Sambucus nigra, Saraca indica , Saxifraga sp., Vaccinium spp., Vigna unguiculata and Vitis spp. . cyanidin 3,5-di-O-beta-glucopyranoside. Cyanin was first documented in 2003 (Fossen, T., et al.). Based on a literature review very few articles have been published on cyanidin-3,5-diglucoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100113D          

 74 78  0  0  0  0            999 V2000
    4.0515    3.7386   -0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    3.9213   -0.0892 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9148    2.6599    0.3919 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2454    1.5917   -0.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    0.3790   -0.2279 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9323   -0.5919   -1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -1.6852   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -1.5070   -1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -2.5728   -1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -2.4319   -2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -1.2014   -2.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213   -0.6410   -1.6081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2056   -0.8028   -2.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2719   -0.2089   -1.4656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5859   -0.4734   -2.2167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6843    0.1198   -1.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    1.3014   -1.2574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0183    1.8864   -0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784    1.5306   -0.6206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3818    2.9325   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    0.8476   -1.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3258    1.0240   -0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -3.5270   -2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -4.7690   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -5.8706   -1.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284   -4.9328   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -3.8442   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -4.0891   -1.0002 O   0  3  0  0  0  3  0  0  0  0  0  0
    1.5722   -2.9646   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365   -3.3121   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -2.6364   -0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753   -3.0074   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041   -4.0671    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7158   -4.4792    0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -4.7538    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -5.8005    1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088   -4.3938    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -0.1199    1.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1625   -1.3042    1.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    0.9763    2.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0361    0.5179    3.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    2.2783    1.8284 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9304    3.2754    2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    3.0581   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759    4.7889    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    4.1427   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    2.8567    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626    0.5849   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -0.5170   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -1.1442   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3423   -0.7009   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585   -1.5518   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5395   -0.0660   -3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4935   -0.1438   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988    1.8374   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8941    1.5234   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729    1.1705    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2027    3.3460   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    1.3355   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    1.9763   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -3.4006   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -5.6593   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -5.9048   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -1.8135   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462   -2.4646   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4160   -3.9258    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590   -5.8826    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -4.9650    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -0.3963    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -1.3921    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    1.1352    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    1.3006    4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    2.1257    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    3.9845    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 24 23  1  0  0  0  0
 14 17  1  0  0  0  0
 23 10  2  0  0  0  0
 10  9  1  0  0  0  0
 17 19  1  0  0  0  0
 27 26  1  0  0  0  0
 26 24  2  0  0  0  0
 27  9  1  0  0  0  0
 19 21  1  0  0  0  0
 21 12  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 27 28  2  0  0  0  0
  9  8  2  0  0  0  0
  8  7  1  0  0  0  0
  7 29  2  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
  5  4  1  0  0  0  0
 30 31  2  0  0  0  0
  4  3  1  0  0  0  0
 31 32  1  0  0  0  0
  3 42  1  0  0  0  0
 32 33  2  0  0  0  0
 42 40  1  0  0  0  0
 33 35  1  0  0  0  0
 40 38  1  0  0  0  0
 35 37  2  0  0  0  0
 37 30  1  0  0  0  0
 38  5  1  0  0  0  0
 35 36  1  0  0  0  0
 33 34  1  0  0  0  0
 42 43  1  0  0  0  0
 24 25  1  0  0  0  0
 10 11  1  0  0  0  0
  7  6  1  0  0  0  0
 12 11  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 40 41  1  0  0  0  0
 38 39  1  0  0  0  0
  5  6  1  0  0  0  0
 12 50  1  1  0  0  0
 17 55  1  6  0  0  0
 18 56  1  0  0  0  0
 22 60  1  0  0  0  0
 21 59  1  6  0  0  0
 14 51  1  1  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 20 58  1  0  0  0  0
 19 57  1  1  0  0  0
 16 54  1  0  0  0  0
  5 48  1  1  0  0  0
 42 73  1  6  0  0  0
 43 74  1  0  0  0  0
 39 70  1  0  0  0  0
 38 69  1  6  0  0  0
  3 47  1  1  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
 41 72  1  0  0  0  0
 40 71  1  1  0  0  0
  1 44  1  0  0  0  0
 23 61  1  0  0  0  0
 26 63  1  0  0  0  0
  8 49  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 37 68  1  0  0  0  0
 36 67  1  0  0  0  0
 34 66  1  0  0  0  0
 25 62  1  0  0  0  0
M  CHG  1  28   1
M  END

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
    4.0515    3.7386   -0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    3.9213   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    2.6599    0.3919 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2454    1.5917   -0.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    0.3790   -0.2279 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9323   -0.5919   -1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -1.6852   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -1.5070   -1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -2.5728   -1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -2.4319   -2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -1.2014   -2.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213   -0.6410   -1.6081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2056   -0.8028   -2.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2719   -0.2089   -1.4656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5859   -0.4734   -2.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6843    0.1198   -1.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    1.3014   -1.2574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0183    1.8864   -0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784    1.5306   -0.6206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3818    2.9325   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    0.8476   -1.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3258    1.0240   -0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -3.5270   -2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -4.7690   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -5.8706   -1.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284   -4.9328   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -3.8442   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -4.0891   -1.0002 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.5722   -2.9646   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365   -3.3121   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -2.6364   -0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753   -3.0074   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041   -4.0671    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7158   -4.4792    0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -4.7538    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -5.8005    1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088   -4.3938    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -0.1199    1.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1625   -1.3042    1.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    0.9763    2.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0361    0.5179    3.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    2.2783    1.8284 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9304    3.2754    2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    3.0581   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759    4.7889    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    4.1427   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    2.8567    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626    0.5849   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -0.5170   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -1.1442   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3423   -0.7009   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585   -1.5518   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5395   -0.0660   -3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4935   -0.1438   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988    1.8374   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8941    1.5234   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729    1.1705    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2027    3.3460   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    1.3355   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    1.9763   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -3.4006   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -5.6593   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -5.9048   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -1.8135   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462   -2.4646   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4160   -3.9258    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590   -5.8826    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -4.9650    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -0.3963    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -1.3921    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    1.1352    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    1.3006    4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    2.1257    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    3.9845    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 15 16  1  0
  2  1  1  0
 12 13  1  0
 13 14  1  0
 24 23  1  0
 14 17  1  0
 23 10  2  0
 10  9  1  0
 17 19  1  0
 27 26  1  0
 26 24  2  0
 27  9  1  0
 19 21  1  0
 21 12  1  0
 17 18  1  0
 14 15  1  0
 27 28  2  0
  9  8  2  0
  8  7  1  0
  7 29  2  0
 29 28  1  0
 29 30  1  0
  5  4  1  0
 30 31  2  0
  4  3  1  0
 31 32  1  0
  3 42  1  0
 32 33  2  0
 42 40  1  0
 33 35  1  0
 40 38  1  0
 35 37  2  0
 37 30  1  0
 38  5  1  0
 35 36  1  0
 33 34  1  0
 42 43  1  0
 24 25  1  0
 10 11  1  0
  7  6  1  0
 12 11  1  0
 19 20  1  0
 21 22  1  0
 40 41  1  0
 38 39  1  0
  5  6  1  0
 12 50  1  1
 17 55  1  6
 18 56  1  0
 22 60  1  0
 21 59  1  6
 14 51  1  1
 15 52  1  0
 15 53  1  0
 20 58  1  0
 19 57  1  1
 16 54  1  0
  5 48  1  1
 42 73  1  6
 43 74  1  0
 39 70  1  0
 38 69  1  6
  3 47  1  1
  2 45  1  0
  2 46  1  0
 41 72  1  0
 40 71  1  1
  1 44  1  0
 23 61  1  0
 26 63  1  0
  8 49  1  0
 31 64  1  0
 32 65  1  0
 37 68  1  0
 36 67  1  0
 34 66  1  0
 25 62  1  0
M  CHG  1  28   1
M  END


  Mrv1652306202100113D          

 74 78  0  0  0  0            999 V2000
    4.0515    3.7386   -0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    3.9213   -0.0892 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9148    2.6599    0.3919 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2454    1.5917   -0.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    0.3790   -0.2279 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9323   -0.5919   -1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -1.6852   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -1.5070   -1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -2.5728   -1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -2.4319   -2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -1.2014   -2.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213   -0.6410   -1.6081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2056   -0.8028   -2.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2719   -0.2089   -1.4656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5859   -0.4734   -2.2167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6843    0.1198   -1.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    1.3014   -1.2574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0183    1.8864   -0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784    1.5306   -0.6206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3818    2.9325   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    0.8476   -1.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3258    1.0240   -0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -3.5270   -2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -4.7690   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -5.8706   -1.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284   -4.9328   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -3.8442   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -4.0891   -1.0002 O   0  3  0  0  0  3  0  0  0  0  0  0
    1.5722   -2.9646   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365   -3.3121   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -2.6364   -0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753   -3.0074   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041   -4.0671    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7158   -4.4792    0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -4.7538    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -5.8005    1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088   -4.3938    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -0.1199    1.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1625   -1.3042    1.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    0.9763    2.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0361    0.5179    3.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    2.2783    1.8284 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9304    3.2754    2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    3.0581   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759    4.7889    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    4.1427   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    2.8567    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626    0.5849   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -0.5170   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -1.1442   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3423   -0.7009   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585   -1.5518   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5395   -0.0660   -3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4935   -0.1438   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988    1.8374   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8941    1.5234   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729    1.1705    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2027    3.3460   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    1.3355   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    1.9763   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -3.4006   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -5.6593   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -5.9048   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -1.8135   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462   -2.4646   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4160   -3.9258    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590   -5.8826    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -4.9650    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -0.3963    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -1.3921    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    1.1352    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    1.3006    4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    2.1257    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    3.9845    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 24 23  1  0  0  0  0
 14 17  1  0  0  0  0
 23 10  2  0  0  0  0
 10  9  1  0  0  0  0
 17 19  1  0  0  0  0
 27 26  1  0  0  0  0
 26 24  2  0  0  0  0
 27  9  1  0  0  0  0
 19 21  1  0  0  0  0
 21 12  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 27 28  2  0  0  0  0
  9  8  2  0  0  0  0
  8  7  1  0  0  0  0
  7 29  2  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
  5  4  1  0  0  0  0
 30 31  2  0  0  0  0
  4  3  1  0  0  0  0
 31 32  1  0  0  0  0
  3 42  1  0  0  0  0
 32 33  2  0  0  0  0
 42 40  1  0  0  0  0
 33 35  1  0  0  0  0
 40 38  1  0  0  0  0
 35 37  2  0  0  0  0
 37 30  1  0  0  0  0
 38  5  1  0  0  0  0
 35 36  1  0  0  0  0
 33 34  1  0  0  0  0
 42 43  1  0  0  0  0
 24 25  1  0  0  0  0
 10 11  1  0  0  0  0
  7  6  1  0  0  0  0
 12 11  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 40 41  1  0  0  0  0
 38 39  1  0  0  0  0
  5  6  1  0  0  0  0
 12 50  1  1  0  0  0
 17 55  1  6  0  0  0
 18 56  1  0  0  0  0
 22 60  1  0  0  0  0
 21 59  1  6  0  0  0
 14 51  1  1  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 20 58  1  0  0  0  0
 19 57  1  1  0  0  0
 16 54  1  0  0  0  0
  5 48  1  1  0  0  0
 42 73  1  6  0  0  0
 43 74  1  0  0  0  0
 39 70  1  0  0  0  0
 38 69  1  6  0  0  0
  3 47  1  1  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
 41 72  1  0  0  0  0
 40 71  1  1  0  0  0
  1 44  1  0  0  0  0
 23 61  1  0  0  0  0
 26 63  1  0  0  0  0
  8 49  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 37 68  1  0  0  0  0
 36 67  1  0  0  0  0
 34 66  1  0  0  0  0
 25 62  1  0  0  0  0
M  CHG  1  28   1
M  END
> <DATABASE_ID>
NP0030986

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=[O+]C(=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1

> <INCHI_KEY>
RDFLLVCQYHQOBU-ZOTFFYTFSA-O

> <FORMULA>
C27H31O16

> <MOLECULAR_WEIGHT>
611.5254

> <EXACT_MASS>
611.161209944

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
58.11448045872898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-2.2763

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.9915186352882115

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.648193800752229

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483954110345156

> <JCHEM_POLAR_SURFACE_AREA>
272.59

> <JCHEM_REFRACTIVITY>
148.40189999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
    4.0515    3.7386   -0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    3.9213   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    2.6599    0.3919 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2454    1.5917   -0.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    0.3790   -0.2279 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9323   -0.5919   -1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -1.6852   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -1.5070   -1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -2.5728   -1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -2.4319   -2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -1.2014   -2.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213   -0.6410   -1.6081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2056   -0.8028   -2.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2719   -0.2089   -1.4656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5859   -0.4734   -2.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6843    0.1198   -1.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    1.3014   -1.2574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0183    1.8864   -0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784    1.5306   -0.6206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3818    2.9325   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    0.8476   -1.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3258    1.0240   -0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -3.5270   -2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -4.7690   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -5.8706   -1.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284   -4.9328   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -3.8442   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -4.0891   -1.0002 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.5722   -2.9646   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365   -3.3121   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -2.6364   -0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753   -3.0074   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041   -4.0671    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7158   -4.4792    0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -4.7538    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -5.8005    1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088   -4.3938    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -0.1199    1.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1625   -1.3042    1.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    0.9763    2.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0361    0.5179    3.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    2.2783    1.8284 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9304    3.2754    2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    3.0581   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759    4.7889    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    4.1427   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    2.8567    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626    0.5849   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -0.5170   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -1.1442   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3423   -0.7009   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585   -1.5518   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5395   -0.0660   -3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4935   -0.1438   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988    1.8374   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8941    1.5234   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729    1.1705    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2027    3.3460   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    1.3355   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    1.9763   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -3.4006   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -5.6593   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -5.9048   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -1.8135   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462   -2.4646   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4160   -3.9258    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590   -5.8826    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -4.9650    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -0.3963    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -1.3921    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    1.1352    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    1.3006    4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    2.1257    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    3.9845    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 15 16  1  0
  2  1  1  0
 12 13  1  0
 13 14  1  0
 24 23  1  0
 14 17  1  0
 23 10  2  0
 10  9  1  0
 17 19  1  0
 27 26  1  0
 26 24  2  0
 27  9  1  0
 19 21  1  0
 21 12  1  0
 17 18  1  0
 14 15  1  0
 27 28  2  0
  9  8  2  0
  8  7  1  0
  7 29  2  0
 29 28  1  0
 29 30  1  0
  5  4  1  0
 30 31  2  0
  4  3  1  0
 31 32  1  0
  3 42  1  0
 32 33  2  0
 42 40  1  0
 33 35  1  0
 40 38  1  0
 35 37  2  0
 37 30  1  0
 38  5  1  0
 35 36  1  0
 33 34  1  0
 42 43  1  0
 24 25  1  0
 10 11  1  0
  7  6  1  0
 12 11  1  0
 19 20  1  0
 21 22  1  0
 40 41  1  0
 38 39  1  0
  5  6  1  0
 12 50  1  1
 17 55  1  6
 18 56  1  0
 22 60  1  0
 21 59  1  6
 14 51  1  1
 15 52  1  0
 15 53  1  0
 20 58  1  0
 19 57  1  1
 16 54  1  0
  5 48  1  1
 42 73  1  6
 43 74  1  0
 39 70  1  0
 38 69  1  6
  3 47  1  1
  2 45  1  0
  2 46  1  0
 41 72  1  0
 40 71  1  1
  1 44  1  0
 23 61  1  0
 26 63  1  0
  8 49  1  0
 31 64  1  0
 32 65  1  0
 37 68  1  0
 36 67  1  0
 34 66  1  0
 25 62  1  0
M  CHG  1  28   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  O   UNK     0       4.051   3.739  -0.017  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.640   3.921  -0.089  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.915   2.660   0.392  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.245   1.592  -0.516  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.537   0.379  -0.228  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.932  -0.592  -1.227  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.101  -1.685  -1.297  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.207  -1.507  -1.735  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.113  -2.573  -1.732  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.474  -2.432  -2.075  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.918  -1.201  -2.482  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.921  -0.641  -1.608  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.206  -0.803  -2.217  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.272  -0.209  -1.466  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.586  -0.473  -2.217  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.684   0.120  -1.533  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.047   1.301  -1.257  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.018   1.886  -0.385  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.678   1.531  -0.621  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.382   2.933  -0.539  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.576   0.848  -1.421  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.326   1.024  -0.722  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.342  -3.527  -2.071  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.857  -4.769  -1.685  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.654  -5.871  -1.657  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.528  -4.933  -1.319  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.663  -3.844  -1.347  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.688  -4.089  -1.000  0.00  0.00           O+1
HETATM   29  C   UNK     0       1.572  -2.965  -0.947  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.937  -3.312  -0.510  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.098  -2.636  -0.947  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.375  -3.007  -0.502  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.504  -4.067   0.383  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.716  -4.479   0.856  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.376  -4.754   0.813  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.498  -5.801   1.679  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.109  -4.394   0.374  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.901  -0.120   1.187  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.163  -1.304   1.544  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.606   0.976   2.208  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.036   0.518   3.497  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.315   2.278   1.828  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.930   3.275   2.776  0.00  0.00           O+0
HETATM   44  H   UNK     0       4.273   3.058  -0.680  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.376   4.789   0.522  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.386   4.143  -1.131  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.836   2.857   0.333  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.463   0.585  -0.307  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.537  -0.517  -2.052  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.909  -1.144  -0.630  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.342  -0.701  -0.486  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.758  -1.552  -2.303  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.540  -0.066  -3.233  0.00  0.00           H+0
HETATM   54  H   UNK     0      -9.493  -0.144  -2.012  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.099   1.837  -2.213  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.894   1.523  -0.650  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.673   1.171   0.416  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.203   3.346  -0.195  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.455   1.335  -2.396  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.332   1.976  -0.481  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.377  -3.401  -2.381  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.551  -5.659  -1.976  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.147  -5.905  -1.023  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.036  -1.813  -1.659  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.246  -2.465  -0.859  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.416  -3.926   0.467  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.459  -5.883   1.848  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.253  -4.965   0.731  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.962  -0.396   1.226  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.308  -1.392   2.514  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.524   1.135   2.297  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.982   1.301   4.084  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.397   2.126   1.921  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.602   3.985   2.737  0.00  0.00           H+0
CONECT    1    2   44                                                       
CONECT    2    3    1   45   46                                             
CONECT    3    2    4   42   47                                             
CONECT    4    5    3                                                       
CONECT    5    4   38    6   48                                             
CONECT    6    7    5                                                       
CONECT    7    8   29    6                                                  
CONECT    8    9    7   49                                                  
CONECT    9   10   27    8                                                  
CONECT   10   23    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   13   21   11   50                                             
CONECT   13   12   14                                                       
CONECT   14   13   17   15   51                                             
CONECT   15   16   14   52   53                                             
CONECT   16   15   54                                                       
CONECT   17   14   19   18   55                                             
CONECT   18   17   56                                                       
CONECT   19   17   21   20   57                                             
CONECT   20   19   58                                                       
CONECT   21   19   12   22   59                                             
CONECT   22   21   60                                                       
CONECT   23   24   10   61                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24   62                                                       
CONECT   26   27   24   63                                                  
CONECT   27   26    9   28                                                  
CONECT   28   27   29                                                       
CONECT   29    7   28   30                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   64                                                  
CONECT   32   31   33   65                                                  
CONECT   33   32   35   34                                                  
CONECT   34   33   66                                                       
CONECT   35   33   37   36                                                  
CONECT   36   35   67                                                       
CONECT   37   35   30   68                                                  
CONECT   38   40    5   39   69                                             
CONECT   39   38   70                                                       
CONECT   40   42   38   41   71                                             
CONECT   41   40   72                                                       
CONECT   42    3   40   43   73                                             
CONECT   43   42   74                                                       
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    5                                                            
CONECT   49    8                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   34                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   40                                                            
CONECT   72   41                                                            
CONECT   73   42                                                            
CONECT   74   43                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  156    0
END

RDKit          3D

74 78  0  0  0  0  0  0  0  0999 V2000
    4.0515    3.7386   -0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    3.9213   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    2.6599    0.3919 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2454    1.5917   -0.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    0.3790   -0.2279 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9323   -0.5919   -1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -1.6852   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -1.5070   -1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -2.5728   -1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -2.4319   -2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -1.2014   -2.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213   -0.6410   -1.6081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2056   -0.8028   -2.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2719   -0.2089   -1.4656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5859   -0.4734   -2.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6843    0.1198   -1.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    1.3014   -1.2574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0183    1.8864   -0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784    1.5306   -0.6206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3818    2.9325   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    0.8476   -1.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3258    1.0240   -0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -3.5270   -2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -4.7690   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -5.8706   -1.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284   -4.9328   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -3.8442   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -4.0891   -1.0002 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.5722   -2.9646   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365   -3.3121   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -2.6364   -0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753   -3.0074   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041   -4.0671    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7158   -4.4792    0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -4.7538    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -5.8005    1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088   -4.3938    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -0.1199    1.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1625   -1.3042    1.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    0.9763    2.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0361    0.5179    3.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    2.2783    1.8284 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9304    3.2754    2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    3.0581   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759    4.7889    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    4.1427   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    2.8567    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626    0.5849   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -0.5170   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -1.1442   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3423   -0.7009   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585   -1.5518   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5395   -0.0660   -3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4935   -0.1438   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988    1.8374   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8941    1.5234   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729    1.1705    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2027    3.3460   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    1.3355   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    1.9763   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -3.4006   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -5.6593   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -5.9048   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -1.8135   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462   -2.4646   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4160   -3.9258    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590   -5.8826    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -4.9650    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -0.3963    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -1.3921    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    1.1352    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    1.3006    4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    2.1257    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    3.9845    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 15 16  1  0
  2  1  1  0
 12 13  1  0
 13 14  1  0
 24 23  1  0
 14 17  1  0
 23 10  2  0
 10  9  1  0
 17 19  1  0
 27 26  1  0
 26 24  2  0
 27  9  1  0
 19 21  1  0
 21 12  1  0
 17 18  1  0
 14 15  1  0
 27 28  2  0
  9  8  2  0
  8  7  1  0
  7 29  2  0
 29 28  1  0
 29 30  1  0
  5  4  1  0
 30 31  2  0
  4  3  1  0
 31 32  1  0
  3 42  1  0
 32 33  2  0
 42 40  1  0
 33 35  1  0
 40 38  1  0
 35 37  2  0
 37 30  1  0
 38  5  1  0
 35 36  1  0
 33 34  1  0
 42 43  1  0
 24 25  1  0
 10 11  1  0
  7  6  1  0
 12 11  1  0
 19 20  1  0
 21 22  1  0
 40 41  1  0
 38 39  1  0
  5  6  1  0
 12 50  1  1
 17 55  1  6
 18 56  1  0
 22 60  1  0
 21 59  1  6
 14 51  1  1
 15 52  1  0
 15 53  1  0
 20 58  1  0
 19 57  1  1
 16 54  1  0
  5 48  1  1
 42 73  1  6
 43 74  1  0
 39 70  1  0
 38 69  1  6
  3 47  1  1
  2 45  1  0
  2 46  1  0
 41 72  1  0
 40 71  1  1
  1 44  1  0
 23 61  1  0
 26 63  1  0
  8 49  1  0
 31 64  1  0
 32 65  1  0
 37 68  1  0
 36 67  1  0
 34 66  1  0
 25 62  1  0
M  CHG  1  28   1
M  END

View in JSmol

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl beta-D-glucopyranoside	ChEBI
Cyanidin 3,5-di-O-glucoside	ChEBI
Cyanidin 3,5-diglucoside	ChEBI
Cyanidin 3,5-O-diglucoside	ChEBI
Cyanidin 3,5-di-O-beta-D-glucoside	Kegg
2-(3,4-Dihydroxyphenyl)-3-(b-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl b-D-glucopyranoside	Generator
2-(3,4-Dihydroxyphenyl)-3-(β-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl β-D-glucopyranoside	Generator
Cyanidin 3,5-di-O-b-D-glucoside	Generator
Cyanidin 3,5-di-O-β-D-glucoside	Generator

Chemical Formula

C₂₇H₃₁O₁₆

Average Mass

611.5254 Da

Monoisotopic Mass

611.16121 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1lambda4-chromen-1-ylium

Traditional Name

2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1

InChI Key

RDFLLVCQYHQOBU-ZOTFFYTFSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CF₃CO₂D + CD₃OD ( 5 : 95 ), 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
Acacia leucophloea	Plant	KNApSAcK
Aechmea tillandsioides	LOTUS Database	35616633
Allium cepa	JEOL database	Fossen, T., et al, Phytochemistry 64, 1367 (2003)
Allium schoenoprasum	LOTUS Database	35616633
Amelanchier sanguinea	LOTUS Database	35616633
Ananas comosus	Plant	KNApSAcK
Caesalpinia pulcherrima	Plant	KNApSAcK
Camellia sp.	Plant	KNApSAcK
Clitoria ternatea	Plant	KNApSAcK
Cyclamen persicum	Plant	KNApSAcK
Cyclamen persicum cv.Sierra Rose	KNApSAcK Database	22123792
Desmodium aparines	Plant	KNApSAcK
Dianthus caryophyllus	Plant	KNApSAcK
Dicentra sp.	Plant	KNApSAcK
Dipteronia sinensis	Plant	KNApSAcK
Erythrina spp.	Plant	KNApSAcK
Euphorbia tirucalli	Plant	KNApSAcK
Fragaria spp.	Plant	KNApSAcK
Fuchsia sp.	Plant	KNApSAcK
Geranium sylvaticum	Plant	KNApSAcK
Hibiscus spp.	Plant	KNApSAcK
Koenigia coriaria	LOTUS Database	35616633
Lathyrus sativus	Plant	KNApSAcK
Lobostemon spp.	Plant	KNApSAcK
Lonicera caerulea	Plant	KNApSAcK
Malus spp.	Plant	KNApSAcK
Metrosideros spp.	Plant	KNApSAcK
Millettia zechiana	Plant	KNApSAcK
Morus alba	Plant	KNApSAcK
Ocimum basilicum	Plant	KNApSAcK
Oenothera affinis	LOTUS Database	35616633
Oenothera odorata	LOTUS Database	35616633
Paeonia suffruticosa	LOTUS Database	35616633
Pelargonium dolomiticum	Plant	KNApSAcK
Penstemon palmeri	LOTUS Database	35616633
Penstemon spp.	Plant	KNApSAcK
Perilla frutescens	LOTUS Database	35616633
Phaseolus vulgaris	LOTUS Database	35616633
Photinia melanocarpa	LOTUS Database	35616633
Pisum sativum	Plant	KNApSAcK
Prunus spp.	Plant	KNApSAcK
Punica granatum	KNApSAcK Database	22123792
Puya densiflora	LOTUS Database	35616633
Rhaponticum carthamoides	Plant	KNApSAcK
Rheum spp.	Plant	KNApSAcK
Rheum tataricum	LOTUS Database	35616633
Rhododendron simsii	Plant	KNApSAcK
Rhododendron spp.	Plant	KNApSAcK
Rosa spp.	Plant	KNApSAcK
Sambucus canadensis	Plant	KNApSAcK
Sambucus nigra	LOTUS Database	35616633
Saraca indica	Plant	KNApSAcK
Saxifraga sp.	Plant	KNApSAcK
Vaccinium spp.	Plant	KNApSAcK
Vigna unguiculata	LOTUS Database	35616633
Vitis spp.	Plant	KNApSAcK

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-3-o-glycoside
Anthocyanidin-5-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:3978 )
anthocyanin cation (CHEBI:3978 )
Anthocyanidins (C08639 )
Anthocyanidins and anthocyanins (C08639 )

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	-0.25	ALOGPS
logP	-2.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	272.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.4 m³·mol⁻¹	ChemAxon
Polarizability	58.11 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

3978

Good Scents ID

Not Available

References

General References

Fossen, T., et al. (2003). Fossen, T., et al, Phytochemistry 64, 1367 (2003) . Phytochem..

Showing NP-Card for cyanidin 3,5-di-O-beta-glucopyranoside. Cyanin (NP0030986)

MOL for NP0030986 (cyanidin 3,5-di-O-beta-glucopyranoside. Cyanin)

3D MOL for NP0030986 (cyanidin 3,5-di-O-beta-glucopyranoside. Cyanin)

3D SDF for NP0030986 (cyanidin 3,5-di-O-beta-glucopyranoside. Cyanin)

3D-SDF for NP0030986 (cyanidin 3,5-di-O-beta-glucopyranoside. Cyanin)

PDB for NP0030986 (cyanidin 3,5-di-O-beta-glucopyranoside. Cyanin)

3D PDB for NP0030986 (cyanidin 3,5-di-O-beta-glucopyranoside. Cyanin)

SMILES for NP0030986 (cyanidin 3,5-di-O-beta-glucopyranoside. Cyanin)

INCHI for NP0030986 (cyanidin 3,5-di-O-beta-glucopyranoside. Cyanin)

Structure for NP0030986 (cyanidin 3,5-di-O-beta-glucopyranoside. Cyanin)

3D Structure for NP0030986 (cyanidin 3,5-di-O-beta-glucopyranoside. Cyanin)