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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:37:01 UTC

Update Date

2021-09-23 05:37:01 UTC

HMDB ID

HMDB0302004

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate

Description

[(2S,3R,4S,5R,6S)-2-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,5-dihydroxyoxan-4-yl](dihydroxymethylidene)oxidanium belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Based on a literature review very few articles have been published on [(2S,3R,4S,5R,6S)-2-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,5-dihydroxyoxan-4-yl](dihydroxymethylidene)oxidanium.

Structure

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


  Mrv0541 02241223282D          

 95104  0  0  0  0            999 V2000
    0.2303    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640    0.4228    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -2.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    0.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -3.2759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9453   -3.6884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6598   -3.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6598   -2.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9453   -2.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3743   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743   -3.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -4.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -4.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981   -4.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -4.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -4.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415   -4.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981   -5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705   -3.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4849   -4.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4849   -5.7509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7704   -6.1634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0559   -5.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0560   -4.9259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7705   -4.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3415   -6.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -6.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994   -6.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994   -6.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994   -3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4849   -3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4849   -2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994   -2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9139   -2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9139   -3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283   -3.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283   -2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3428   -2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3428   -3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0573   -3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7717   -4.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0573   -4.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7717   -3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4862   -3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4862   -4.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2007   -4.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0573   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3428   -0.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3428    0.0241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0573    0.4366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7718    0.0241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7718   -0.8009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0573   -1.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4862   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4862    0.4366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0573    1.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283    1.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7237   -0.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5487   -0.4989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9612   -1.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5487   -1.9279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7237   -1.9279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3112   -1.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3112   -2.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9612   -2.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7862   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9612    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7862    0.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9139   -5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032   -3.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
  8 12  2  0  0  0  0
 11 14  1  0  0  0  0
 17 19  1  0  0  0  0
 27  9  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  2  0  0  0  0
 35 38  2  0  0  0  0
 44 36  1  6  0  0  0
 45 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 43 46  1  1  0  0  0
 42 47  1  6  0  0  0
 41 48  1  6  0  0  0
 48 49  1  0  0  0  0
 51 39  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 50 55  2  0  0  0  0
 56 55  1  0  0  0  0
 55 54  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 56 59  1  0  0  0  0
 57 60  2  0  0  0  0
 53 61  1  0  0  0  0
 59 62  1  0  0  0  0
 64 62  2  0  0  0  0
 62 65  1  0  0  0  0
 63 64  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 63 67  2  0  0  0  0
 67 68  1  0  0  0  0
 58 69  1  0  0  0  0
 75 69  1  1  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 70 75  1  0  0  0  0
 74 76  1  6  0  0  0
 73 77  1  1  0  0  0
 72 78  1  6  0  0  0
 71 79  1  6  0  0  0
 79 80  1  0  0  0  0
 86 76  1  1  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 81 86  1  0  0  0  0
 85 87  1  6  0  0  0
 84 88  1  1  0  0  0
 83 89  1  6  0  0  0
 82 90  1  6  0  0  0
 90 91  1  0  0  0  0
 48 92  2  0  0  0  0
 29 93  1  0  0  0  0
 93 94  1  0  0  0  0
 93 95  2  0  0  0  0
M  CHG  1   3   1
M  END

HMDB0302004
     RDKit          3D
(Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-...
154163  0  0  0  0  0  0  0  0999 V2000
   -6.5412   -0.8610    3.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7576   -1.1158    3.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3076   -1.2806    4.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5529   -1.2291    2.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0050   -1.0625    0.9732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2699   -2.3518    0.2402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3599   -3.3135    0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3400   -2.2148   -1.2115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2791   -2.8707   -2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447   -2.2121   -2.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906   -1.6896   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511   -1.8090   -0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -0.9623   -2.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -0.3863   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987   -0.6776   -0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    0.5056   -1.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    1.0717   -0.7660 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2308    0.9213   -0.9762 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8569    0.2294    0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982    0.0093    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -0.9044    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243   -1.1623    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -2.0644    2.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -0.5016    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2483   -0.7242    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   -1.5339    1.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1925   -0.0141    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240   -0.2615    0.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1103    0.3630    1.6171 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5008    1.6713    1.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0565    2.3231    2.3839 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1928    3.5784    2.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722    3.2286    2.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0469    1.5673    3.6786 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7775    1.6995    4.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5220    0.1501    3.5857 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8444    0.0186    4.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2999   -0.3524    2.1812 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  CHG  1  84   1
M  END


  Mrv0541 02241223282D          

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   -4.0559   -5.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.7704   -6.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1994   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4862   -4.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2007   -4.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6283    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283    1.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7237   -0.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5487   -1.9279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7237   -1.9279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3112   -1.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3112   -2.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9612   -2.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7862   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9612    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7862    0.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8032   -3.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 93 95  2  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
HMDB0302004

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@H]([C@@H](O)[C@H](O)[C@H]4OC(=O)CC(=O)OC[C@@H]4O[C@@H](OC5=C([O+]=C6C=C(O)C=C(O)C6=C5)C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](OC(O)=O)[C@@H]4O)C(O)=O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C58H58O37/c59-14-30-36(69)40(73)44(77)54(88-30)94-52-41(74)37(70)31(15-60)89-57(52)92-49-39(72)35-26(66)10-21(11-28(35)86-47(49)17-1-4-19(61)5-2-17)84-56-51(43(76)42(75)50(93-56)53(79)80)91-34(68)13-33(67)83-16-32-38(71)48(95-58(81)82)45(78)55(90-32)87-29-12-22-24(64)8-20(62)9-27(22)85-46(29)18-3-6-23(63)25(65)7-18/h1-12,30-32,36-38,40-45,48,50-52,54-57,59-60,69-71,73-78H,13-16H2,(H7-,61,62,63,64,65,66,72,79,80,81,82)/p+1/t30-,31-,32-,36+,37+,38+,40-,41-,42-,43-,44+,45+,48-,50+,51+,52+,54-,55+,56+,57-/m0/s1

> <INCHI_KEY>
YERRMQLRUTYSSR-VHDGMHTISA-O

> <FORMULA>
C58H59O37

> <MOLECULAR_WEIGHT>
1348.0669

> <EXACT_MASS>
1347.273517902

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
126.09647127895285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5R,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-4-(carboxyoxy)-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-2.808499999999997

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.050928405420122

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6917041891686315

> <JCHEM_PKA_STRONGEST_BASIC>
-5.249391472205397

> <JCHEM_POLAR_SURFACE_AREA>
593.6200000000002

> <JCHEM_REFRACTIVITY>
305.98659999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-4-(carboxyoxy)-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302004
     RDKit          3D
(Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-...
154163  0  0  0  0  0  0  0  0999 V2000
   -6.5412   -0.8610    3.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7576   -1.1158    3.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3076   -1.2806    4.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5529   -1.2291    2.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0050   -1.0625    0.9732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2699   -2.3518    0.2402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3599   -3.3135    0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3400   -2.2148   -1.2115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2791   -2.8707   -2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447   -2.2121   -2.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906   -1.6896   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511   -1.8090   -0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -0.9623   -2.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -0.3863   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987   -0.6776   -0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    0.5056   -1.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    1.0717   -0.7660 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2308    0.9213   -0.9762 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8569    0.2294    0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982    0.0093    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -0.9044    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243   -1.1623    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -2.0644    2.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -0.5016    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2483   -0.7242    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   -1.5339    1.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1925   -0.0141    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240   -0.2615    0.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1103    0.3630    1.6171 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5008    1.6713    1.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0565    2.3231    2.3839 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1928    3.5784    2.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722    3.2286    2.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0469    1.5673    3.6786 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7775    1.6995    4.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5220    0.1501    3.5857 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8444    0.0186    4.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2999   -0.3524    2.1812 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2576   -1.7250    2.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760   -2.2145    1.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7144   -2.8001    0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6209   -3.4331   -0.7266 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3941   -2.9645   -2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3526   -3.6356   -2.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0640   -3.1509   -0.4158 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4255   -1.8980   -0.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4301   -3.3379    1.0182 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0446   -4.5816    1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1918   -3.1885    1.8821 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5185   -2.8347    3.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    0.8632   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288    1.6172   -1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0468    1.4250   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8411    2.2755   -2.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3322    3.3726   -3.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1625    4.2113   -3.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9846    3.5864   -2.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  84   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM   61  O   UNK     0     -11.572  -2.265   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -16.907  -6.885   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -18.241  -9.195   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -16.907  -8.425   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -18.241  -6.115   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -19.574  -6.885   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -19.574  -8.425   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -20.908  -9.195   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -16.907  -3.805   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -15.573  -1.495   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -15.573   0.045   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -16.907   0.815   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -18.241   0.045   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -18.241  -1.495   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -16.907  -2.265   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0     -19.574  -2.265   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -19.574   0.815   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -16.907   2.355   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0     -14.239   0.815   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -14.239   2.355   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -21.884  -0.931   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0     -23.424  -0.931   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -24.194  -2.265   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -23.424  -3.599   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -21.884  -3.599   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -21.114  -2.265   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0     -21.114  -4.932   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0     -24.194  -4.932   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0     -25.734  -2.265   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0     -24.194   0.402   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0     -25.734   0.402   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0     -12.906 -10.735   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0       5.766  -6.115   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0       7.099  -6.885   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       5.766  -4.575   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12   13                                                  
CONECT    8    4   12                                                       
CONECT    9    4   27                                                       
CONECT   10    5   14   15                                                  
CONECT   11    6   14                                                       
CONECT   12    7   16    8                                                  
CONECT   13    7   17                                                       
CONECT   14   10   18   11                                                  
CONECT   15   10                                                            
CONECT   16   12   19   20                                                  
CONECT   17   13   21   19                                                  
CONECT   18   14                                                            
CONECT   19   16   17                                                       
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27    9   26   22                                                  
CONECT   28   26                                                            
CONECT   29   25   93                                                       
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   44                                                       
CONECT   37   33                                                            
CONECT   38   35                                                            
CONECT   39   45   51                                                       
CONECT   40   41   45                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   46                                                  
CONECT   44   36   43   45                                                  
CONECT   45   39   44   40                                                  
CONECT   46   43                                                            
CONECT   47   42                                                            
CONECT   48   41   49   92                                                  
CONECT   49   48                                                            
CONECT   50   51   55                                                       
CONECT   51   39   50   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   61                                                  
CONECT   54   53   55   57                                                  
CONECT   55   50   56   54                                                  
CONECT   56   55   59                                                       
CONECT   57   54   58   60                                                  
CONECT   58   57   59   69                                                  
CONECT   59   58   56   62                                                  
CONECT   60   57                                                            
CONECT   61   53                                                            
CONECT   62   59   64   65                                                  
CONECT   63   64   67                                                       
CONECT   64   62   63                                                       
CONECT   65   62   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   63   68                                                  
CONECT   68   67                                                            
CONECT   69   58   75                                                       
CONECT   70   71   75                                                       
CONECT   71   70   72   79                                                  
CONECT   72   71   73   78                                                  
CONECT   73   72   74   77                                                  
CONECT   74   73   75   76                                                  
CONECT   75   69   74   70                                                  
CONECT   76   74   86                                                       
CONECT   77   73                                                            
CONECT   78   72                                                            
CONECT   79   71   80                                                       
CONECT   80   79                                                            
CONECT   81   82   86                                                       
CONECT   82   81   83   90                                                  
CONECT   83   82   84   89                                                  
CONECT   84   83   85   88                                                  
CONECT   85   84   86   87                                                  
CONECT   86   76   85   81                                                  
CONECT   87   85                                                            
CONECT   88   84                                                            
CONECT   89   83                                                            
CONECT   90   82   91                                                       
CONECT   91   90                                                            
CONECT   92   48                                                            
CONECT   93   29   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  208    0
END

COMPND    HMDB0302004
HETATM    1  O1  UNL     1      -6.541  -0.861   3.234  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.758  -1.116   3.437  1.00  0.00           C  
HETATM    3  O2  UNL     1      -8.308  -1.281   4.698  1.00  0.00           O  
HETATM    4  O3  UNL     1      -8.553  -1.229   2.296  1.00  0.00           O  
HETATM    5  C2  UNL     1      -8.005  -1.062   0.973  1.00  0.00           C  
HETATM    6  C3  UNL     1      -8.270  -2.352   0.240  1.00  0.00           C  
HETATM    7  O4  UNL     1      -7.360  -3.313   0.632  1.00  0.00           O  
HETATM    8  C4  UNL     1      -8.340  -2.215  -1.212  1.00  0.00           C  
HETATM    9  C5  UNL     1      -7.279  -2.871  -2.048  1.00  0.00           C  
HETATM   10  O5  UNL     1      -6.145  -2.212  -2.352  1.00  0.00           O  
HETATM   11  C6  UNL     1      -5.091  -1.690  -1.706  1.00  0.00           C  
HETATM   12  O6  UNL     1      -5.051  -1.809  -0.452  1.00  0.00           O  
HETATM   13  C7  UNL     1      -3.963  -0.962  -2.411  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.070  -0.386  -1.387  1.00  0.00           C  
HETATM   15  O7  UNL     1      -3.199  -0.678  -0.167  1.00  0.00           O  
HETATM   16  O8  UNL     1      -2.053   0.506  -1.729  1.00  0.00           O  
HETATM   17  C9  UNL     1      -1.200   1.072  -0.766  1.00  0.00           C  
HETATM   18  C10 UNL     1       0.231   0.921  -0.976  1.00  0.00           C  
HETATM   19  O9  UNL     1       0.857   0.229   0.055  1.00  0.00           O  
HETATM   20  C11 UNL     1       2.198   0.009   0.249  1.00  0.00           C  
HETATM   21  C12 UNL     1       2.599  -0.904   1.240  1.00  0.00           C  
HETATM   22  C13 UNL     1       3.924  -1.162   1.496  1.00  0.00           C  
HETATM   23  O10 UNL     1       4.323  -2.064   2.472  1.00  0.00           O  
HETATM   24  C14 UNL     1       4.914  -0.502   0.758  1.00  0.00           C  
HETATM   25  C15 UNL     1       6.248  -0.724   0.995  1.00  0.00           C  
HETATM   26  O11 UNL     1       6.651  -1.534   1.868  1.00  0.00           O  
HETATM   27  C16 UNL     1       7.192  -0.014   0.228  1.00  0.00           C  
HETATM   28  O12 UNL     1       8.524  -0.262   0.504  1.00  0.00           O  
HETATM   29  C17 UNL     1       9.110   0.363   1.617  1.00  0.00           C  
HETATM   30  O13 UNL     1       9.501   1.671   1.309  1.00  0.00           O  
HETATM   31  C18 UNL     1      10.057   2.323   2.384  1.00  0.00           C  
HETATM   32  C19 UNL     1       9.193   3.578   2.621  1.00  0.00           C  
HETATM   33  O14 UNL     1       7.872   3.229   2.927  1.00  0.00           O  
HETATM   34  C20 UNL     1      10.047   1.567   3.679  1.00  0.00           C  
HETATM   35  O15 UNL     1       8.778   1.699   4.251  1.00  0.00           O  
HETATM   36  C21 UNL     1      10.522   0.150   3.586  1.00  0.00           C  
HETATM   37  O16 UNL     1      11.844   0.019   4.021  1.00  0.00           O  
HETATM   38  C22 UNL     1      10.300  -0.352   2.181  1.00  0.00           C  
HETATM   39  O17 UNL     1      10.258  -1.725   2.055  1.00  0.00           O  
HETATM   40  C23 UNL     1      11.276  -2.214   1.225  1.00  0.00           C  
HETATM   41  O18 UNL     1      10.714  -2.800   0.082  1.00  0.00           O  
HETATM   42  C24 UNL     1      11.621  -3.433  -0.727  1.00  0.00           C  
HETATM   43  C25 UNL     1      11.394  -2.965  -2.173  1.00  0.00           C  
HETATM   44  O19 UNL     1      12.353  -3.636  -2.935  1.00  0.00           O  
HETATM   45  C26 UNL     1      13.064  -3.151  -0.416  1.00  0.00           C  
HETATM   46  O20 UNL     1      13.425  -1.898  -0.924  1.00  0.00           O  
HETATM   47  C27 UNL     1      13.430  -3.338   1.018  1.00  0.00           C  
HETATM   48  O21 UNL     1      14.045  -4.582   1.247  1.00  0.00           O  
HETATM   49  C28 UNL     1      12.192  -3.188   1.882  1.00  0.00           C  
HETATM   50  O22 UNL     1      12.519  -2.835   3.182  1.00  0.00           O  
HETATM   51  C29 UNL     1       6.795   0.863  -0.724  1.00  0.00           C  
HETATM   52  C30 UNL     1       7.729   1.617  -1.538  1.00  0.00           C  
HETATM   53  C31 UNL     1       9.047   1.425  -1.708  1.00  0.00           C  
HETATM   54  C32 UNL     1       9.841   2.276  -2.471  1.00  0.00           C  
HETATM   55  C33 UNL     1       9.332   3.373  -3.107  1.00  0.00           C  
HETATM   56  O23 UNL     1      10.163   4.211  -3.869  1.00  0.00           O  
HETATM   57  C34 UNL     1       7.985   3.586  -2.948  1.00  0.00           C  
HETATM   58  C35 UNL     1       7.187   2.764  -2.203  1.00  0.00           C  
HETATM   59  O24 UNL     1       5.478   1.040  -0.914  1.00  0.00           O  
HETATM   60  C36 UNL     1       4.570   0.401  -0.219  1.00  0.00           C  
HETATM   61  C37 UNL     1       3.213   0.624  -0.443  1.00  0.00           C  
HETATM   62  O25 UNL     1       0.895   2.172  -1.084  1.00  0.00           O  
HETATM   63  C38 UNL     1       0.290   3.018  -1.970  1.00  0.00           C  
HETATM   64  C39 UNL     1       0.218   2.604  -3.364  1.00  0.00           C  
HETATM   65  O26 UNL     1       0.666   1.542  -3.808  1.00  0.00           O  
HETATM   66  O27 UNL     1      -0.398   3.463  -4.282  1.00  0.00           O  
HETATM   67  C40 UNL     1      -1.061   3.505  -1.512  1.00  0.00           C  
HETATM   68  O28 UNL     1      -1.869   3.643  -2.649  1.00  0.00           O  
HETATM   69  C41 UNL     1      -1.642   2.517  -0.578  1.00  0.00           C  
HETATM   70  O29 UNL     1      -1.282   2.929   0.729  1.00  0.00           O  
HETATM   71  O30 UNL     1      -8.717  -0.983  -1.687  1.00  0.00           O  
HETATM   72  C42 UNL     1      -9.430  -0.176  -0.847  1.00  0.00           C  
HETATM   73  O31 UNL     1     -10.741  -0.564  -0.575  1.00  0.00           O  
HETATM   74  C43 UNL     1     -11.842   0.229  -0.529  1.00  0.00           C  
HETATM   75  C44 UNL     1     -11.674   1.609  -0.660  1.00  0.00           C  
HETATM   76  C45 UNL     1     -12.779   2.429  -0.624  1.00  0.00           C  
HETATM   77  C46 UNL     1     -12.623   3.792  -0.755  1.00  0.00           C  
HETATM   78  O32 UNL     1     -11.391   4.348  -0.916  1.00  0.00           O  
HETATM   79  C47 UNL     1     -13.786   4.584  -0.710  1.00  0.00           C  
HETATM   80  C48 UNL     1     -15.035   4.006  -0.541  1.00  0.00           C  
HETATM   81  O33 UNL     1     -16.165   4.803  -0.499  1.00  0.00           O  
HETATM   82  C49 UNL     1     -15.139   2.642  -0.417  1.00  0.00           C  
HETATM   83  C50 UNL     1     -14.017   1.835  -0.455  1.00  0.00           C  
HETATM   84  O34 UNL     1     -14.143   0.555  -0.335  1.00  0.00           O1+
HETATM   85  C51 UNL     1     -13.101  -0.297  -0.364  1.00  0.00           C  
HETATM   86  C52 UNL     1     -13.379  -1.712  -0.212  1.00  0.00           C  
HETATM   87  C53 UNL     1     -12.482  -2.719  -0.240  1.00  0.00           C  
HETATM   88  C54 UNL     1     -12.838  -4.051  -0.064  1.00  0.00           C  
HETATM   89  C55 UNL     1     -14.138  -4.419   0.153  1.00  0.00           C  
HETATM   90  O35 UNL     1     -14.575  -5.735   0.340  1.00  0.00           O  
HETATM   91  C56 UNL     1     -15.099  -3.398   0.189  1.00  0.00           C  
HETATM   92  O36 UNL     1     -16.407  -3.757   0.406  1.00  0.00           O  
HETATM   93  C57 UNL     1     -14.716  -2.082   0.009  1.00  0.00           C  
HETATM   94  C58 UNL     1      -8.622   0.145   0.386  1.00  0.00           C  
HETATM   95  O37 UNL     1      -7.681   1.124   0.030  1.00  0.00           O  
HETATM   96  H1  UNL     1      -9.069  -0.740   5.077  1.00  0.00           H  
HETATM   97  H2  UNL     1      -6.927  -0.861   1.137  1.00  0.00           H  
HETATM   98  H3  UNL     1      -9.272  -2.765   0.639  1.00  0.00           H  
HETATM   99  H4  UNL     1      -7.641  -3.840   1.433  1.00  0.00           H  
HETATM  100  H5  UNL     1      -9.288  -2.863  -1.508  1.00  0.00           H  
HETATM  101  H6  UNL     1      -7.733  -3.227  -3.041  1.00  0.00           H  
HETATM  102  H7  UNL     1      -6.983  -3.865  -1.568  1.00  0.00           H  
HETATM  103  H8  UNL     1      -3.451  -1.668  -3.099  1.00  0.00           H  
HETATM  104  H9  UNL     1      -4.427  -0.159  -3.006  1.00  0.00           H  
HETATM  105  H10 UNL     1      -1.514   0.601   0.231  1.00  0.00           H  
HETATM  106  H11 UNL     1       0.520   0.426  -1.911  1.00  0.00           H  
HETATM  107  H12 UNL     1       1.819  -1.399   1.794  1.00  0.00           H  
HETATM  108  H13 UNL     1       3.570  -2.533   2.990  1.00  0.00           H  
HETATM  109  H14 UNL     1       8.302   0.407   2.402  1.00  0.00           H  
HETATM  110  H15 UNL     1      11.064   2.760   2.135  1.00  0.00           H  
HETATM  111  H16 UNL     1       9.626   4.179   3.435  1.00  0.00           H  
HETATM  112  H17 UNL     1       9.188   4.116   1.636  1.00  0.00           H  
HETATM  113  H18 UNL     1       7.582   3.824   3.671  1.00  0.00           H  
HETATM  114  H19 UNL     1      10.772   2.092   4.356  1.00  0.00           H  
HETATM  115  H20 UNL     1       8.863   1.877   5.214  1.00  0.00           H  
HETATM  116  H21 UNL     1       9.834  -0.462   4.244  1.00  0.00           H  
HETATM  117  H22 UNL     1      11.820  -0.536   4.856  1.00  0.00           H  
HETATM  118  H23 UNL     1      11.201  -0.013   1.591  1.00  0.00           H  
HETATM  119  H24 UNL     1      11.868  -1.348   0.878  1.00  0.00           H  
HETATM  120  H25 UNL     1      11.455  -4.554  -0.763  1.00  0.00           H  
HETATM  121  H26 UNL     1      11.445  -1.884  -2.254  1.00  0.00           H  
HETATM  122  H27 UNL     1      10.390  -3.342  -2.463  1.00  0.00           H  
HETATM  123  H28 UNL     1      12.031  -3.784  -3.836  1.00  0.00           H  
HETATM  124  H29 UNL     1      13.646  -3.922  -1.010  1.00  0.00           H  
HETATM  125  H30 UNL     1      13.474  -1.897  -1.901  1.00  0.00           H  
HETATM  126  H31 UNL     1      14.161  -2.525   1.275  1.00  0.00           H  
HETATM  127  H32 UNL     1      14.812  -4.665   0.593  1.00  0.00           H  
HETATM  128  H33 UNL     1      11.739  -4.208   1.951  1.00  0.00           H  
HETATM  129  H34 UNL     1      11.784  -3.034   3.818  1.00  0.00           H  
HETATM  130  H35 UNL     1       9.507   0.553  -1.228  1.00  0.00           H  
HETATM  131  H36 UNL     1      10.898   2.043  -2.550  1.00  0.00           H  
HETATM  132  H37 UNL     1      10.229   3.910  -4.855  1.00  0.00           H  
HETATM  133  H38 UNL     1       7.545   4.464  -3.449  1.00  0.00           H  
HETATM  134  H39 UNL     1       6.130   2.954  -2.091  1.00  0.00           H  
HETATM  135  H40 UNL     1       2.990   1.332  -1.225  1.00  0.00           H  
HETATM  136  H41 UNL     1       0.954   3.954  -1.970  1.00  0.00           H  
HETATM  137  H42 UNL     1      -0.114   3.487  -5.258  1.00  0.00           H  
HETATM  138  H43 UNL     1      -0.947   4.512  -1.006  1.00  0.00           H  
HETATM  139  H44 UNL     1      -2.155   4.606  -2.690  1.00  0.00           H  
HETATM  140  H45 UNL     1      -2.756   2.583  -0.627  1.00  0.00           H  
HETATM  141  H46 UNL     1      -0.353   3.319   0.702  1.00  0.00           H  
HETATM  142  H47 UNL     1      -9.531   0.809  -1.424  1.00  0.00           H  
HETATM  143  H48 UNL     1     -10.690   2.026  -0.773  1.00  0.00           H  
HETATM  144  H49 UNL     1     -11.213   5.327  -1.018  1.00  0.00           H  
HETATM  145  H50 UNL     1     -13.743   5.655  -0.810  1.00  0.00           H  
HETATM  146  H51 UNL     1     -17.083   4.369  -0.379  1.00  0.00           H  
HETATM  147  H52 UNL     1     -16.124   2.194  -0.292  1.00  0.00           H  
HETATM  148  H53 UNL     1     -11.426  -2.557  -0.409  1.00  0.00           H  
HETATM  149  H54 UNL     1     -12.084  -4.831  -0.090  1.00  0.00           H  
HETATM  150  H55 UNL     1     -13.874  -6.462   0.323  1.00  0.00           H  
HETATM  151  H56 UNL     1     -16.664  -4.714   0.549  1.00  0.00           H  
HETATM  152  H57 UNL     1     -15.500  -1.342   0.048  1.00  0.00           H  
HETATM  153  H58 UNL     1      -9.276   0.692   1.145  1.00  0.00           H  
HETATM  154  H59 UNL     1      -7.006   1.129   0.763  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   96
CONECT    4    5
CONECT    5    6   94   97
CONECT    6    7    8   98
CONECT    7   99
CONECT    8    9   71  100
CONECT    9   10  101  102
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14  103  104
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   69  105
CONECT   18   19   62  106
CONECT   19   20
CONECT   20   21   21   61
CONECT   21   22  107
CONECT   22   23   24   24
CONECT   23  108
CONECT   24   25   60
CONECT   25   26   26   27
CONECT   27   28   51   51
CONECT   28   29
CONECT   29   30   38  109
CONECT   30   31
CONECT   31   32   34  110
CONECT   32   33  111  112
CONECT   33  113
CONECT   34   35   36  114
CONECT   35  115
CONECT   36   37   38  116
CONECT   37  117
CONECT   38   39  118
CONECT   39   40
CONECT   40   41   49  119
CONECT   41   42
CONECT   42   43   45  120
CONECT   43   44  121  122
CONECT   44  123
CONECT   45   46   47  124
CONECT   46  125
CONECT   47   48   49  126
CONECT   48  127
CONECT   49   50  128
CONECT   50  129
CONECT   51   52   59
CONECT   52   53   53   58
CONECT   53   54  130
CONECT   54   55   55  131
CONECT   55   56   57
CONECT   56  132
CONECT   57   58   58  133
CONECT   58  134
CONECT   59   60
CONECT   60   61   61
CONECT   61  135
CONECT   62   63
CONECT   63   64   67  136
CONECT   64   65   65   66
CONECT   66  137
CONECT   67   68   69  138
CONECT   68  139
CONECT   69   70  140
CONECT   70  141
CONECT   71   72
CONECT   72   73   94  142
CONECT   73   74
CONECT   74   75   75   85
CONECT   75   76  143
CONECT   76   77   77   83
CONECT   77   78   79
CONECT   78  144
CONECT   79   80   80  145
CONECT   80   81   82
CONECT   81  146
CONECT   82   83   83  147
CONECT   83   84
CONECT   84   85   85
CONECT   85   86
CONECT   86   87   87   93
CONECT   87   88  148
CONECT   88   89   89  149
CONECT   89   90   91
CONECT   90  150
CONECT   91   92   93   93
CONECT   92  151
CONECT   93  152
CONECT   94   95  153
CONECT   95  154
END

HMDB0302004
     RDKit          3D
(Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-...
154163  0  0  0  0  0  0  0  0999 V2000
   -6.5412   -0.8610    3.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7576   -1.1158    3.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3076   -1.2806    4.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5529   -1.2291    2.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0050   -1.0625    0.9732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2699   -2.3518    0.2402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3599   -3.3135    0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3400   -2.2148   -1.2115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2791   -2.8707   -2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447   -2.2121   -2.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906   -1.6896   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511   -1.8090   -0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -0.9623   -2.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -0.3863   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987   -0.6776   -0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    0.5056   -1.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    1.0717   -0.7660 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2308    0.9213   -0.9762 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8569    0.2294    0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982    0.0093    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -0.9044    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243   -1.1623    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -2.0644    2.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -0.5016    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2483   -0.7242    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   -1.5339    1.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1925   -0.0141    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240   -0.2615    0.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1103    0.3630    1.6171 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5008    1.6713    1.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0565    2.3231    2.3839 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1928    3.5784    2.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722    3.2286    2.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0469    1.5673    3.6786 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7775    1.6995    4.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5220    0.1501    3.5857 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8444    0.0186    4.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2999   -0.3524    2.1812 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2576   -1.7250    2.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760   -2.2145    1.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7144   -2.8001    0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6209   -3.4331   -0.7266 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3941   -2.9645   -2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3526   -3.6356   -2.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0640   -3.1509   -0.4158 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4255   -1.8980   -0.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4301   -3.3379    1.0182 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0446   -4.5816    1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1918   -3.1885    1.8821 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5185   -2.8347    3.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    0.8632   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288    1.6172   -1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0468    1.4250   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8411    2.2755   -2.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3322    3.3726   -3.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1625    4.2113   -3.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9846    3.5864   -2.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    2.7637   -2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    1.0399   -0.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    0.4006   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    0.6243   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    2.1718   -1.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    3.0178   -1.9696 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2182    2.6044   -3.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    1.5419   -3.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    3.4634   -4.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613    3.5052   -1.5122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8693    3.6427   -2.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    2.5175   -0.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2819    2.9288    0.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7172   -0.9832   -1.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4301   -0.1763   -0.8467 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7409   -0.5641   -0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8416    0.2290   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6738    1.6091   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7786    2.4288   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6230    3.7920   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3912    4.3479   -0.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7861    4.5836   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0354    4.0058   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1649    4.8032   -0.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1387    2.6423   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0170    1.8353   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1428    0.5552   -0.3354 O   0  0  0  0  0  3  0  0  0  0  0  0
  -13.1010   -0.2975   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3787   -1.7124   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4823   -2.7186   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8379   -4.0508   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1382   -4.4190    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5749   -5.7353    0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0987   -3.3976    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4072   -3.7573    0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7161   -2.0821    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6218    0.1450    0.3862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6812    1.1241    0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0695   -0.7400    5.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9272   -0.8614    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2719   -2.7651    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409   -3.8396    1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2876   -2.8634   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7328   -3.2267   -3.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -3.8649   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513   -1.6682   -3.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272   -0.1593   -3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    0.6008    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.4263   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -1.3990    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -2.5325    2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3024    0.4073    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0638    2.7602    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6263    4.1788    3.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1876    4.1163    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815    3.8244    3.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7719    2.0917    4.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8625    1.8773    5.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8342   -0.4622    4.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8201   -0.5359    4.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2005   -0.0132    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8679   -1.3475    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4551   -4.5542   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4454   -1.8841   -2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3904   -3.3417   -2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0314   -3.7839   -3.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6455   -3.9225   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4742   -1.8968   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1608   -2.5249    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8116   -4.6647    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7388   -4.2075    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7835   -3.0338    3.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5073    0.5528   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8985    2.0433   -2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2294    3.9099   -4.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445    4.4640   -3.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299    2.9545   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900    1.3318   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    3.9536   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    3.4872   -5.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465    4.5118   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551    4.6065   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    2.5827   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    3.3192    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5305    0.8089   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6899    2.0261   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2133    5.3269   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7433    5.6546   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0827    4.3689   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1236    2.1938   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4258   -2.5569   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0843   -4.8306   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8743   -6.4622    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6637   -4.7144    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4999   -1.3416    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2763    0.6921    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0059    1.1295    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 27 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 51 59  1  0
 59 60  1  0
 60 61  2  0
 18 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 63 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
  8 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  2  0
 77 78  1  0
 77 79  1  0
 79 80  2  0
 80 81  1  0
 80 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  2  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 89 91  1  0
 91 92  1  0
 91 93  2  0
 72 94  1  0
 94 95  1  0
 94  5  1  0
 69 17  1  0
 85 74  1  0
 93 86  1  0
 61 20  1  0
 83 76  1  0
 60 24  1  0
 38 29  1  0
 49 40  1  0
 58 52  1  0
  3 96  1  0
  5 97  1  1
  6 98  1  1
  7 99  1  0
  8100  1  6
  9101  1  0
  9102  1  0
 13103  1  0
 13104  1  0
 17105  1  1
 18106  1  6
 21107  1  0
 23108  1  0
 29109  1  1
 31110  1  6
 32111  1  0
 32112  1  0
 33113  1  0
 34114  1  1
 35115  1  0
 36116  1  1
 37117  1  0
 38118  1  6
 40119  1  6
 42120  1  6
 43121  1  0
 43122  1  0
 44123  1  0
 45124  1  6
 46125  1  0
 47126  1  1
 48127  1  0
 49128  1  1
 50129  1  0
 53130  1  0
 54131  1  0
 56132  1  0
 57133  1  0
 58134  1  0
 61135  1  0
 63136  1  6
 66137  1  0
 67138  1  1
 68139  1  0
 69140  1  1
 70141  1  0
 72142  1  6
 75143  1  0
 78144  1  0
 79145  1  0
 81146  1  0
 82147  1  0
 87148  1  0
 88149  1  0
 90150  1  0
 92151  1  0
 93152  1  0
 94153  1  1
 95154  1  0
M  CHG  1  84   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Cyanidin 3-O-(3-O-acetyl-b-glucoside) (kaempferol 3-O-(2-O-b-glucosyl-b-glucoside)-7-O-b-glucosiduronate) malonate	Generator
(Cyanidin 3-O-(3-O-acetyl-b-glucoside) (kaempferol 3-O-(2-O-b-glucosyl-b-glucoside)-7-O-b-glucosiduronic acid) malonic acid	Generator
(Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronate) malonate	Generator
(Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonic acid	Generator
(Cyanidin 3-O-(3-O-acetyl-β-glucoside) (kaempferol 3-O-(2-O-β-glucosyl-β-glucoside)-7-O-β-glucosiduronate) malonate	Generator
(Cyanidin 3-O-(3-O-acetyl-β-glucoside) (kaempferol 3-O-(2-O-β-glucosyl-β-glucoside)-7-O-β-glucosiduronic acid) malonic acid	Generator

Chemical Formula

C₅₈H₅₉O₃₇

Average Molecular Weight

1348.0669

Monoisotopic Molecular Weight

1347.273517902

IUPAC Name

3-{[(2S,3R,4S,5R,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-4-(carboxyoxy)-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

Traditional Name

3-{[(2S,3R,4S,5R,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-4-(carboxyoxy)-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@H]([C@@H](O)[C@H](O)[C@H]4OC(=O)CC(=O)OC[C@@H]4O[C@@H](OC5=C([O+]=C6C=C(O)C=C(O)C6=C5)C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](OC(O)=O)[C@@H]4O)C(O)=O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C58H58O37/c59-14-30-36(69)40(73)44(77)54(88-30)94-52-41(74)37(70)31(15-60)89-57(52)92-49-39(72)35-26(66)10-21(11-28(35)86-47(49)17-1-4-19(61)5-2-17)84-56-51(43(76)42(75)50(93-56)53(79)80)91-34(68)13-33(67)83-16-32-38(71)48(95-58(81)82)45(78)55(90-32)87-29-12-22-24(64)8-20(62)9-27(22)85-46(29)18-3-6-23(63)25(65)7-18/h1-12,30-32,36-38,40-45,48,50-52,54-57,59-60,69-71,73-78H,13-16H2,(H7-,61,62,63,64,65,66,72,79,80,81,82)/p+1/t30-,31-,32-,36+,37+,38+,40-,41-,42-,43-,44+,45+,48-,50+,51+,52+,54-,55+,56+,57-/m0/s1

InChI Key

YERRMQLRUTYSSR-VHDGMHTISA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin 3-O-6-p-coumaroyl glycosides

Alternative Parents

Substituents

Anthocyanidin 3-o-6-p-coumaroyl-glycoside
Anthocyanidin-3-o-glycoside
Anthocyanidin-5-o-glycoside
Anthocyanin
Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Coumaric acid ester
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Benzopyran
Methoxyphenol
1-benzopyran
Styrene
Phenol ether
Anisole
Phenoxy compound
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Oxane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Acetal
Oxacycle
Polyol
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302004)

Food

Herb and spice

Herb

Chives (FooDB: FOOD00009)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.03	ALOGPS
logP	-2.8	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.69	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	593.62 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	305.99 m³·mol⁻¹	ChemAxon
Polarizability	126.1 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.2635 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.44 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2698.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	202.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	160.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	201.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	146.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	481.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	585.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1238.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	979.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	621.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1946.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	410.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	400.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	432.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	468.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	537.9 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate 10V, Positive-QTOF	splash10-014j-0209000000-42c85ecc4189b2d31078	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate 20V, Positive-QTOF	splash10-0gb9-0209000000-f6ca964af878fdad82e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate 40V, Positive-QTOF	splash10-03xr-4905000000-961e03bfd1f92f88f04a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate 10V, Negative-QTOF	splash10-0002-3519000000-c595794ae99680c7d164	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate 20V, Negative-QTOF	splash10-03fr-6903000000-0c0129184c743e8f811e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate 40V, Negative-QTOF	splash10-01tc-9800000000-7064976e1f402242c2b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate 10V, Positive-QTOF	splash10-03di-0000092000-b15a35ee3f1c69d23515	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate 20V, Positive-QTOF	splash10-03r0-0000099000-35b3051ac2fff8bdf7d3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate 40V, Positive-QTOF	splash10-03di-0000090000-a9ca8b88eab77ef40cb1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate 10V, Negative-QTOF	splash10-0002-0009000000-7d1b6989d3a79567a0d1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate 20V, Negative-QTOF	splash10-006t-5009000000-31faf6af0ce10964abcb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate 40V, Negative-QTOF	splash10-00di-9001000000-b528e231ce9ab1e71ba6	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001735

KNApSAcK ID

Not Available

Chemspider ID

30780095

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for (Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate (HMDB0302004)

MOL for HMDB0302004 ((Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)

3D MOL for HMDB0302004 ((Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)

3D SDF for HMDB0302004 ((Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)

3D-SDF for HMDB0302004 ((Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)

PDB for HMDB0302004 ((Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)

3D PDB for HMDB0302004 ((Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)

SMILES for HMDB0302004 ((Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)

INCHI for HMDB0302004 ((Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)

Structure for HMDB0302004 ((Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)

3D Structure for HMDB0302004 ((Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra