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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:41:05 UTC

Update Date

2021-09-23 23:41:06 UTC

HMDB ID

HMDB0303151

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyanidin 3,5-digalactoside

Description

Cyanidin 3,5-digalactoside 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-digalactoside has been detected, but not quantified in, carrots (Daucus carota ssp. sativus) and wild carrots (Daucus carota). This could make cyanidin 3,5-digalactoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyanidin 3,5-digalactoside.

Structure

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

  Mrv0541 02241220402D          

 43 47  0  0  0  0            999 V2000
   -5.5693    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.2225    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1403   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    2.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -2.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -3.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7114   -3.9025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9970   -3.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9970   -2.6650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7114   -2.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7114   -1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -2.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -3.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -4.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -3.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -4.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9983   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7127   -2.6651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7127   -3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9983   -3.9026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2838   -3.4901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2838   -2.6651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5693   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -3.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9983   -4.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4272   -3.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4272   -2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1417   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 38  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  9 26  1  0  0  0  0
 12 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  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  1  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 22 29  1  1  0  0  0
 21 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  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
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  1  0  0  0
 33 42  1  1  0  0  0
 42 43  1  0  0  0  0
M  CHG  1   7   1
M  END

HMDB0303151
     RDKit          3D
Cyanidin 3,5-digalactoside
 74 78  0  0  0  0  0  0  0  0999 V2000
   -3.0485   -3.8431   -3.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2973   -2.5552   -3.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -2.3643   -1.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0557   -1.0734   -1.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -0.8503   -0.2341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4631    0.5016    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    1.3740    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    0.9222    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    1.8046    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605    1.3803    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.0537    0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -0.4793    0.1665 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9474   -1.1602   -1.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2644   -1.5162   -1.2786 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2880   -2.3769   -2.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923   -3.4937   -2.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785   -2.3127   -0.1664 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6848   -3.6837   -0.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604   -1.8951    1.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7971   -2.8807    2.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801   -1.5874    1.2237 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5577   -1.1557    2.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    2.3506    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198    3.6749    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    4.5751    1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    4.0633    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136    3.1180    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    3.4749    0.7432 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.6731    2.6876    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    3.3129    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    2.6318    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3861    3.3196    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4517    4.6697    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6959    5.3221    0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    5.3634    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    6.7224    1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874    4.6714    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436   -1.6643    0.7817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6933   -1.4912    2.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -3.1212    0.4042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8303   -3.9058    1.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520   -3.3493   -1.0148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8996   -3.0107   -1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534   -4.4862   -3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   -1.8622   -4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887   -2.3850   -3.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -2.5621   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -1.3236   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -0.1154    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    0.2112    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610   -0.6076   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928   -1.8017   -3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -2.6745   -2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -3.2389   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -2.1491   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -4.0139   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856   -0.9322    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -3.7273    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -2.4614    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -1.6901    2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2694    2.0863    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    5.5366    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    5.0899    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    1.5878    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077    2.7604    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6990    6.3137    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586    7.2070    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702    5.2304    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900   -1.3452    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -0.6946    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294   -3.3976    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670   -3.4218    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435   -4.3847   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892   -2.9718   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
  5 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  3  1  0
 29  7  1  0
 37 30  1  0
 27  9  1  0
 21 12  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  6
  5 48  1  6
  8 49  1  0
 12 50  1  1
 14 51  1  6
 15 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 19 57  1  1
 20 58  1  0
 21 59  1  6
 22 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 31 64  1  0
 32 65  1  0
 34 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  1
 39 70  1  0
 40 71  1  6
 41 72  1  0
 42 73  1  6
 43 74  1  0
M  CHG  1  28   1
M  END

  Mrv0541 02241220402D          

 43 47  0  0  0  0            999 V2000
   -5.5693    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.2225    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1403   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    2.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -2.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -3.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7114   -3.9025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9970   -3.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9970   -2.6650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7114   -2.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7114   -1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -2.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -3.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -4.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -3.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -4.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9983   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7127   -2.6651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7127   -3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9983   -3.9026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2838   -3.4901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2838   -2.6651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5693   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -3.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9983   -4.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4272   -3.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4272   -2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1417   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 38  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  9 26  1  0  0  0  0
 12 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  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  1  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 22 29  1  1  0  0  0
 21 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  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
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  1  0  0  0
 33 42  1  1  0  0  0
 42 43  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0303151

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

> <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-KRHPSDBHSA-O

> <FORMULA>
C27H31O16

> <MOLECULAR_WEIGHT>
611.5254

> <EXACT_MASS>
611.161209944

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
58.54133705917179

> <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,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-2.2763

> <ALOGPS_LOGS>
-2.68

> <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>
148.4019

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303151
     RDKit          3D
Cyanidin 3,5-digalactoside
 74 78  0  0  0  0  0  0  0  0999 V2000
   -3.0485   -3.8431   -3.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2973   -2.5552   -3.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -2.3643   -1.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0557   -1.0734   -1.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -0.8503   -0.2341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4631    0.5016    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    1.3740    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    0.9222    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    1.8046    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605    1.3803    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.0537    0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -0.4793    0.1665 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9474   -1.1602   -1.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2644   -1.5162   -1.2786 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2880   -2.3769   -2.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923   -3.4937   -2.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785   -2.3127   -0.1664 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6848   -3.6837   -0.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604   -1.8951    1.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7971   -2.8807    2.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801   -1.5874    1.2237 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5577   -1.1557    2.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    2.3506    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198    3.6749    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    4.5751    1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    4.0633    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136    3.1180    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    3.4749    0.7432 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.6731    2.6876    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    3.3129    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    2.6318    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3861    3.3196    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4517    4.6697    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6959    5.3221    0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    5.3634    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    6.7224    1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874    4.6714    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436   -1.6643    0.7817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6933   -1.4912    2.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -3.1212    0.4042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8303   -3.9058    1.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520   -3.3493   -1.0148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8996   -3.0107   -1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534   -4.4862   -3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   -1.8622   -4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887   -2.3850   -3.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -2.5621   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -1.3236   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -0.1154    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    0.2112    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610   -0.6076   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928   -1.8017   -3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -2.6745   -2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -3.2389   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -2.1491   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -4.0139   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856   -0.9322    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -3.7273    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -2.4614    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -1.6901    2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2694    2.0863    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    5.5366    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    5.0899    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    1.5878    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077    2.7604    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6990    6.3137    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586    7.2070    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702    5.2304    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900   -1.3452    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -0.6946    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294   -3.3976    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670   -3.4218    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435   -4.3847   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892   -2.9718   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
  5 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  3  1  0
 29  7  1  0
 37 30  1  0
 27  9  1  0
 21 12  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  6
  5 48  1  6
  8 49  1  0
 12 50  1  1
 14 51  1  6
 15 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 19 57  1  1
 20 58  1  0
 21 59  1  6
 22 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 31 64  1  0
 32 65  1  0
 34 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  1
 39 70  1  0
 40 71  1  6
 41 72  1  0
 42 73  1  6
 43 74  1  0
M  CHG  1  28   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                                  
HETATM    1  C   UNK     0     -10.396   0.415   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.730  -0.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.730  -1.895   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.396  -2.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.062  -1.895   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.062  -0.355   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.729   0.415   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -7.729  -2.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.395  -1.895   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.395  -0.355   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.061   0.415   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.728   2.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.061   1.955   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.728  -0.355   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.394   0.415   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.394   1.955   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.060   2.725   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.063   0.415   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.728   4.265   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.395  -4.975   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.395  -6.515   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.061  -7.285   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.728  -6.515   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.728  -4.975   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.061  -4.205   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.061  -2.665   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.394  -4.205   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.394  -7.285   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.061  -8.825   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.729  -7.285   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.729  -8.825   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -13.063  -4.205   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -14.397  -4.975   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.397  -6.515   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.063  -7.285   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.730  -6.515   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.730  -4.975   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.396  -4.205   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -10.396  -7.285   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -13.063  -8.825   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -15.731  -7.285   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -15.731  -4.205   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -17.065  -4.975   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   38                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   17                                                  
CONECT   17   16                                                            
CONECT   18    2                                                            
CONECT   19   12                                                            
CONECT   20   21   25                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   20   24   26                                                  
CONECT   26    9   25                                                       
CONECT   27   24                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21   31                                                       
CONECT   31   30                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   32   36   38                                                  
CONECT   38    4   37                                                       
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   34                                                            
CONECT   42   33   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0303151
HETATM    1  O1  UNL     1      -3.048  -3.843  -3.766  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.297  -2.555  -3.309  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.787  -2.364  -1.892  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.056  -1.073  -1.482  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.446  -0.850  -0.234  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.463   0.502   0.041  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.446   1.374   0.272  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.115   0.922   0.249  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.917   1.805   0.483  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.260   1.380   0.466  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.520   0.054   0.209  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.788  -0.479   0.167  1.00  0.00           C  
HETATM   13  O5  UNL     1       3.947  -1.160  -1.048  1.00  0.00           O  
HETATM   14  C9  UNL     1       5.264  -1.516  -1.279  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.288  -2.377  -2.526  1.00  0.00           C  
HETATM   16  O6  UNL     1       4.492  -3.494  -2.273  1.00  0.00           O  
HETATM   17  C11 UNL     1       5.878  -2.313  -0.166  1.00  0.00           C  
HETATM   18  O7  UNL     1       5.685  -3.684  -0.300  1.00  0.00           O  
HETATM   19  C12 UNL     1       5.460  -1.895   1.197  1.00  0.00           C  
HETATM   20  O8  UNL     1       5.797  -2.881   2.119  1.00  0.00           O  
HETATM   21  C13 UNL     1       3.980  -1.587   1.224  1.00  0.00           C  
HETATM   22  O9  UNL     1       3.558  -1.156   2.471  1.00  0.00           O  
HETATM   23  C14 UNL     1       3.207   2.351   0.713  1.00  0.00           C  
HETATM   24  C15 UNL     1       2.920   3.675   0.969  1.00  0.00           C  
HETATM   25  O10 UNL     1       3.962   4.575   1.207  1.00  0.00           O  
HETATM   26  C16 UNL     1       1.604   4.063   0.979  1.00  0.00           C  
HETATM   27  C17 UNL     1       0.614   3.118   0.735  1.00  0.00           C  
HETATM   28  O11 UNL     1      -0.622   3.475   0.743  1.00  0.00           O1+
HETATM   29  C18 UNL     1      -1.673   2.688   0.528  1.00  0.00           C  
HETATM   30  C19 UNL     1      -3.002   3.313   0.586  1.00  0.00           C  
HETATM   31  C20 UNL     1      -4.166   2.632   0.388  1.00  0.00           C  
HETATM   32  C21 UNL     1      -5.386   3.320   0.464  1.00  0.00           C  
HETATM   33  C22 UNL     1      -5.452   4.670   0.734  1.00  0.00           C  
HETATM   34  O12 UNL     1      -6.696   5.322   0.802  1.00  0.00           O  
HETATM   35  C23 UNL     1      -4.277   5.363   0.935  1.00  0.00           C  
HETATM   36  O13 UNL     1      -4.334   6.722   1.208  1.00  0.00           O  
HETATM   37  C24 UNL     1      -3.087   4.671   0.857  1.00  0.00           C  
HETATM   38  C25 UNL     1      -3.244  -1.664   0.782  1.00  0.00           C  
HETATM   39  O14 UNL     1      -2.693  -1.491   2.039  1.00  0.00           O  
HETATM   40  C26 UNL     1      -3.082  -3.121   0.404  1.00  0.00           C  
HETATM   41  O15 UNL     1      -3.830  -3.906   1.277  1.00  0.00           O  
HETATM   42  C27 UNL     1      -3.552  -3.349  -1.015  1.00  0.00           C  
HETATM   43  O16 UNL     1      -4.900  -3.011  -1.114  1.00  0.00           O  
HETATM   44  H1  UNL     1      -3.653  -4.486  -3.318  1.00  0.00           H  
HETATM   45  H2  UNL     1      -2.813  -1.862  -4.025  1.00  0.00           H  
HETATM   46  H3  UNL     1      -4.389  -2.385  -3.375  1.00  0.00           H  
HETATM   47  H4  UNL     1      -1.704  -2.562  -1.882  1.00  0.00           H  
HETATM   48  H5  UNL     1      -1.455  -1.324  -0.278  1.00  0.00           H  
HETATM   49  H6  UNL     1       0.101  -0.115   0.048  1.00  0.00           H  
HETATM   50  H7  UNL     1       4.629   0.211   0.352  1.00  0.00           H  
HETATM   51  H8  UNL     1       5.861  -0.608  -1.509  1.00  0.00           H  
HETATM   52  H9  UNL     1       4.793  -1.802  -3.335  1.00  0.00           H  
HETATM   53  H10 UNL     1       6.325  -2.675  -2.802  1.00  0.00           H  
HETATM   54  H11 UNL     1       3.787  -3.239  -1.632  1.00  0.00           H  
HETATM   55  H12 UNL     1       6.994  -2.149  -0.238  1.00  0.00           H  
HETATM   56  H13 UNL     1       6.361  -4.014  -0.963  1.00  0.00           H  
HETATM   57  H14 UNL     1       5.986  -0.932   1.432  1.00  0.00           H  
HETATM   58  H15 UNL     1       5.929  -3.727   1.625  1.00  0.00           H  
HETATM   59  H16 UNL     1       3.437  -2.461   0.854  1.00  0.00           H  
HETATM   60  H17 UNL     1       2.757  -1.690   2.704  1.00  0.00           H  
HETATM   61  H18 UNL     1       4.269   2.086   0.715  1.00  0.00           H  
HETATM   62  H19 UNL     1       3.815   5.537   1.395  1.00  0.00           H  
HETATM   63  H20 UNL     1       1.360   5.090   1.176  1.00  0.00           H  
HETATM   64  H21 UNL     1      -4.223   1.588   0.173  1.00  0.00           H  
HETATM   65  H22 UNL     1      -6.308   2.760   0.303  1.00  0.00           H  
HETATM   66  H23 UNL     1      -6.699   6.314   1.002  1.00  0.00           H  
HETATM   67  H24 UNL     1      -3.459   7.207   1.351  1.00  0.00           H  
HETATM   68  H25 UNL     1      -2.170   5.230   1.018  1.00  0.00           H  
HETATM   69  H26 UNL     1      -4.290  -1.345   0.740  1.00  0.00           H  
HETATM   70  H27 UNL     1      -3.099  -0.695   2.488  1.00  0.00           H  
HETATM   71  H28 UNL     1      -2.029  -3.398   0.478  1.00  0.00           H  
HETATM   72  H29 UNL     1      -3.967  -3.422   2.145  1.00  0.00           H  
HETATM   73  H30 UNL     1      -3.343  -4.385  -1.289  1.00  0.00           H  
HETATM   74  H31 UNL     1      -5.289  -2.972  -0.198  1.00  0.00           H  
CONECT    1    2   44
CONECT    2    3   45   46
CONECT    3    4   42   47
CONECT    4    5
CONECT    5    6   38   48
CONECT    6    7
CONECT    7    8    8   29
CONECT    8    9   49
CONECT    9   10   10   27
CONECT   10   11   23
CONECT   11   12
CONECT   12   13   21   50
CONECT   13   14
CONECT   14   15   17   51
CONECT   15   16   52   53
CONECT   16   54
CONECT   17   18   19   55
CONECT   18   56
CONECT   19   20   21   57
CONECT   20   58
CONECT   21   22   59
CONECT   22   60
CONECT   23   24   24   61
CONECT   24   25   26
CONECT   25   62
CONECT   26   27   27   63
CONECT   27   28
CONECT   28   29   29
CONECT   29   30
CONECT   30   31   31   37
CONECT   31   32   64
CONECT   32   33   33   65
CONECT   33   34   35
CONECT   34   66
CONECT   35   36   37   37
CONECT   36   67
CONECT   37   68
CONECT   38   39   40   69
CONECT   39   70
CONECT   40   41   42   71
CONECT   41   72
CONECT   42   43   73
CONECT   43   74
END

HMDB0303151
     RDKit          3D
Cyanidin 3,5-digalactoside
 74 78  0  0  0  0  0  0  0  0999 V2000
   -3.0485   -3.8431   -3.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2973   -2.5552   -3.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -2.3643   -1.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0557   -1.0734   -1.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -0.8503   -0.2341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4631    0.5016    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    1.3740    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    0.9222    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    1.8046    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605    1.3803    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.0537    0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -0.4793    0.1665 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9474   -1.1602   -1.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2644   -1.5162   -1.2786 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2880   -2.3769   -2.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923   -3.4937   -2.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785   -2.3127   -0.1664 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6848   -3.6837   -0.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604   -1.8951    1.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7971   -2.8807    2.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801   -1.5874    1.2237 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5577   -1.1557    2.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    2.3506    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198    3.6749    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    4.5751    1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    4.0633    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136    3.1180    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    3.4749    0.7432 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.6731    2.6876    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    3.3129    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    2.6318    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3861    3.3196    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4517    4.6697    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6959    5.3221    0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    5.3634    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    6.7224    1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874    4.6714    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436   -1.6643    0.7817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6933   -1.4912    2.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -3.1212    0.4042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8303   -3.9058    1.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520   -3.3493   -1.0148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8996   -3.0107   -1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534   -4.4862   -3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   -1.8622   -4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887   -2.3850   -3.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -2.5621   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -1.3236   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -0.1154    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    0.2112    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610   -0.6076   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928   -1.8017   -3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -2.6745   -2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -3.2389   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -2.1491   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -4.0139   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856   -0.9322    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -3.7273    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -2.4614    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -1.6901    2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2694    2.0863    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    5.5366    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    5.0899    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    1.5878    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077    2.7604    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6990    6.3137    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586    7.2070    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702    5.2304    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900   -1.3452    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -0.6946    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294   -3.3976    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670   -3.4218    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435   -4.3847   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892   -2.9718   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
  5 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  3  1  0
 29  7  1  0
 37 30  1  0
 27  9  1  0
 21 12  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  6
  5 48  1  6
  8 49  1  0
 12 50  1  1
 14 51  1  6
 15 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 19 57  1  1
 20 58  1  0
 21 59  1  6
 22 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 31 64  1  0
 32 65  1  0
 34 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  1
 39 70  1  0
 40 71  1  6
 41 72  1  0
 42 73  1  6
 43 74  1  0
M  CHG  1  28   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₁O₁₆

Average Molecular Weight

611.5254

Monoisotopic Molecular Weight

611.161209944

IUPAC Name

2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium

Traditional Name

2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

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-KRHPSDBHSA-O

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

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303151)

Food

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)
Wild carrot (FooDB: FOOD00072)

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	-0.18	ALOGPS
logP	-2.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	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	58.54 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	232.127	32859911
AllCCS	[M+H-H2O]+	230.916	32859911
AllCCS	[M+Na]+	233.517	32859911
AllCCS	[M+NH4]+	233.212	32859911
AllCCS	[M-H]-	227.347	32859911
AllCCS	[M+Na-2H]-	229.438	32859911
AllCCS	[M+HCOO]-	231.873	32859911
DeepCCS	[M+H]+	225.994	30932474
DeepCCS	[M-H]-	224.113	30932474
DeepCCS	[M-2H]-	258.147	30932474
DeepCCS	[M+Na]+	232.03	30932474

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 3,5-digalactoside 10V, Positive-QTOF	splash10-03di-0100009000-b715f4da249bc24ca679	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3,5-digalactoside 20V, Positive-QTOF	splash10-06r6-2600089000-9918cc8163362e7fa600	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3,5-digalactoside 40V, Positive-QTOF	splash10-03dm-6900130000-d067f93d7b9c9925623b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3,5-digalactoside 10V, Negative-QTOF	splash10-03di-1200009000-8ba97a109b647725d1d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3,5-digalactoside 20V, Negative-QTOF	splash10-08fr-5700019000-2dafd8cdc16bb9acf2b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3,5-digalactoside 40V, Negative-QTOF	splash10-0006-9100200000-a1b33d50ed6fc0682daa	2016-08-03	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

FDB007982

KNApSAcK ID

Not Available

Chemspider ID

4589960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5488735

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 3,5-digalactoside (HMDB0303151)

MOL for HMDB0303151 (Cyanidin 3,5-digalactoside)

3D MOL for HMDB0303151 (Cyanidin 3,5-digalactoside)

3D SDF for HMDB0303151 (Cyanidin 3,5-digalactoside)

3D-SDF for HMDB0303151 (Cyanidin 3,5-digalactoside)

PDB for HMDB0303151 (Cyanidin 3,5-digalactoside)

3D PDB for HMDB0303151 (Cyanidin 3,5-digalactoside)

SMILES for HMDB0303151 (Cyanidin 3,5-digalactoside)

INCHI for HMDB0303151 (Cyanidin 3,5-digalactoside)

Structure for HMDB0303151 (Cyanidin 3,5-digalactoside)

3D Structure for HMDB0303151 (Cyanidin 3,5-digalactoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra