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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:08 UTC

Update Date

2022-03-07 02:52:05 UTC

HMDB ID

HMDB0029244

Secondary Accession Numbers

HMDB29244

Metabolite Identification

Common Name

Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside)

Description

Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside) 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 Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside).

Structure

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


  Mrv0541 02241223272D          

 64 70  0  0  0  0            999 V2000
   -2.2203   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.4460    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    2.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -2.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6375   -3.6790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3520   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3520   -2.4415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6375   -2.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0665   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -4.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -4.9164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9348   -5.7415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2204   -6.1540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5059   -5.7415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5059   -4.9165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7914   -6.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -6.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -6.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637   -4.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -0.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5735   -1.7270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5735   -0.9021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2410   -0.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -2.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9360   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6505   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6505   -5.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9360   -6.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216   -5.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7926   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3650   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3650   -6.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 27 11  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
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 30 31  1  0  0  0  0
 25 32  1  1  0  0  0
 38 31  1  1  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  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 52 28  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  1  0  0  0
 47 50  1  6  0  0  0
 46 51  1  1  0  0  0
 45 52  1  0  0  0  0
 61 43  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 54 63  1  0  0  0  0
 55 64  1  0  0  0  0
M  CHG  1  12   1
M  END

HMDB0029244
     RDKit          3D
Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside)
109115  0  0  0  0  0  0  0  0999 V2000
    6.6001    2.0245   -0.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788    0.9869    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9849    0.2242    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9700    0.5946   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2245   -0.0776   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5685   -1.1800   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7777   -1.8450   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6590   -1.3984   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8595   -2.0175   -1.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3299   -0.2779   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2263    0.1683   -2.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1377    0.3737   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375    0.6073    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    1.4301    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    1.1071    2.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9357   -0.1379    2.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.1203    2.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9392   -1.0587    2.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -1.6597    1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -0.8684    1.2940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7299   -1.6013    0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -0.8772   -0.2015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9285   -1.4666   -0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0819   -2.0483   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858   -1.8837    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1853   -2.4702    0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0636   -2.3174    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7104   -1.5644    2.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3184   -2.9318    1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6868   -3.6863    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9512   -4.2903    0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7950   -3.8273   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5454   -3.2365   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7186   -3.3770   -1.2908 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.5020   -2.8331   -1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654   -3.0680   -2.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2542   -3.2464   -3.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173   -3.5694   -4.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -3.7312   -4.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -4.0571   -5.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -3.5595   -3.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -3.7185   -3.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -3.2388   -2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    0.6058    0.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7800    1.2249   -0.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    1.9829   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    3.1886   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    3.7739   -2.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    4.9230   -2.7011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0228    5.8327   -3.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468    5.4596   -1.3846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4598    6.3153   -1.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    4.2020   -0.6560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3599    4.3913    0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    1.0043    1.4933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5609    1.5070    2.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179   -0.1494    2.2850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8234   -0.9664    2.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668    1.0266    3.6197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9229    2.2917    3.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    1.2276    4.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8254    0.2711    5.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539    1.3202    3.5701 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6781    2.4785    3.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1287   -0.6724    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.5187   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8993   -1.5873    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0460   -2.7125    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1059   -2.8329   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0262    0.9605   -3.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8416    1.2539   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.5203    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    1.3030    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    1.9190    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    0.6333    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -2.6314    2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -2.0403    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -0.0655    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -0.8771   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942   -1.2670    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8504   -1.1012    3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9484   -2.7741    2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7476   -3.8017    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1340   -4.4321   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3471   -3.1180   -3.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797   -3.7052   -5.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -4.1766   -5.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -3.5796   -2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   -3.1798   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    0.9948   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    2.3757   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749    1.4299   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444    2.9904   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    4.7449   -3.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878    5.8989   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  7  1  0
  7  8  2  0
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 10 11  1  0
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 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
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 20 21  1  0
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 23 24  1  0
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 27 28  1  0
 27 29  1  0
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 39 40  1  0
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 41 42  1  0
 41 43  2  0
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 43 36  1  0
 53 47  1  0
 33 26  1  0
  3 65  1  0
  4 66  1  0
  6 67  1  0
  7 68  1  0
  9 69  1  0
 11 70  1  0
 12 71  1  0
 14 72  1  0
 14 73  1  0
 15 74  1  6
 17 75  1  6
 19 76  1  0
 19 77  1  0
 20 78  1  6
 22 79  1  6
 25 80  1  0
 28 81  1  0
 29 82  1  0
 31 83  1  0
 32 84  1  0
 37 85  1  0
 38 86  1  0
 40 87  1  0
 42 88  1  0
 43 89  1  0
 44 90  1  6
 46 91  1  0
 46 92  1  0
 47 93  1  0
 49 94  1  6
 50 95  1  0
 51 96  1  1
 52 97  1  0
 53 98  1  1
 54 99  1  0
 55100  1  6
 56101  1  0
 57102  1  1
 58103  1  0
 59104  1  1
 60105  1  0
 61106  1  1
 62107  1  0
 63108  1  1
 64109  1  0
M  CHG  1  34   1
M  END


  Mrv0541 02241223272D          

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 38 31  1  1  0  0  0
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 52 28  1  1  0  0  0
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 61 43  1  0  0  0  0
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 61 62  2  0  0  0  0
 54 63  1  0  0  0  0
 55 64  1  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
HMDB0029244

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1OC(CO[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)O[C@H](CO[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H44O23/c42-17-9-21(45)18-11-25(37(60-24(18)10-17)16-3-5-20(44)23(47)8-16)62-41-38(58-13-26-32(51)35(54)39(56)61-26)34(53)31(50)28(64-41)14-59-40-36(55)33(52)30(49)27(63-40)12-57-29(48)6-2-15-1-4-19(43)22(46)7-15/h1-11,26-28,30-36,38-41,49-56H,12-14H2,(H5-,42,43,44,45,46,47,48)/p+1/t26?,27-,28-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40-,41-/m1/s1

> <INCHI_KEY>
FQGVVPPCIZXSFN-SYBXGXIYSA-O

> <FORMULA>
C41H45O23

> <MOLECULAR_WEIGHT>
905.7822

> <EXACT_MASS>
905.235162746

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
85.7726340710795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
-0.044600000000003304

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.450924302252111

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.387666394354741

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947350068270276

> <JCHEM_POLAR_SURFACE_AREA>
378.04

> <JCHEM_REFRACTIVITY>
218.65110000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029244
     RDKit          3D
Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside)
109115  0  0  0  0  0  0  0  0999 V2000
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    6.7788    0.9869    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9849    0.2242    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9700    0.5946   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2245   -0.0776   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5685   -1.1800   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7777   -1.8450   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6590   -1.3984   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8595   -2.0175   -1.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3299   -0.2779   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2263    0.1683   -2.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1377    0.3737   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375    0.6073    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    1.4301    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    1.1071    2.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9357   -0.1379    2.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.1203    2.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9392   -1.0587    2.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -1.6597    1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -0.8684    1.2940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7299   -1.6013    0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -0.8772   -0.2015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9285   -1.4666   -0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0819   -2.0483   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858   -1.8837    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1853   -2.4702    0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0636   -2.3174    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7104   -1.5644    2.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3184   -2.9318    1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5020   -2.8331   -1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654   -3.0680   -2.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2542   -3.2464   -3.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173   -3.5694   -4.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -3.7312   -4.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -4.0571   -5.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -3.5595   -3.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -3.7185   -3.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -3.2388   -2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    0.6058    0.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7800    1.2249   -0.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    1.9829   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    3.1886   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    3.7739   -2.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    4.9230   -2.7011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0228    5.8327   -3.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468    5.4596   -1.3846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4598    6.3153   -1.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    4.2020   -0.6560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3599    4.3913    0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    1.0043    1.4933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5609    1.5070    2.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179   -0.1494    2.2850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8234   -0.9664    2.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668    1.0266    3.6197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9229    2.2917    3.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    1.2276    4.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8254    0.2711    5.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539    1.3202    3.5701 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6781    2.4785    3.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1287   -0.6724    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.5187   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8993   -1.5873    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0460   -2.7125    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1059   -2.8329   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0262    0.9605   -3.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8416    1.2539   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.5203    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    1.3030    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    1.9190    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    0.6333    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -2.6314    2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -2.0403    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -0.0655    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -0.8771   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942   -1.2670    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8504   -1.1012    3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9484   -2.7741    2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7476   -3.8017    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1340   -4.4321   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3471   -3.1180   -3.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797   -3.7052   -5.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -4.1766   -5.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -3.5796   -2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   -3.1798   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    0.9948   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    2.3757   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749    1.4299   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444    2.9904   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    4.7449   -3.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878    5.8989   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    6.0204   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524    6.3206   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    3.8628   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    4.4473    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    1.8340    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    1.9727    2.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.2228    3.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -0.6730    3.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    0.6143    4.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    2.3412    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    2.2314    4.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    0.6697    6.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5897    0.4626    3.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    3.2580    3.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 22 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 44 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 17 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 12  5  1  0
 63 15  1  0
 57 20  1  0
 35 24  1  0
 43 36  1  0
 53 47  1  0
 33 26  1  0
  3 65  1  0
  4 66  1  0
  6 67  1  0
  7 68  1  0
  9 69  1  0
 11 70  1  0
 12 71  1  0
 14 72  1  0
 14 73  1  0
 15 74  1  6
 17 75  1  6
 19 76  1  0
 19 77  1  0
 20 78  1  6
 22 79  1  6
 25 80  1  0
 28 81  1  0
 29 82  1  0
 31 83  1  0
 32 84  1  0
 37 85  1  0
 38 86  1  0
 40 87  1  0
 42 88  1  0
 43 89  1  0
 44 90  1  6
 46 91  1  0
 46 92  1  0
 47 93  1  0
 49 94  1  6
 50 95  1  0
 51 96  1  1
 52 97  1  0
 53 98  1  1
 54 99  1  0
 55100  1  6
 56101  1  0
 57102  1  1
 58103  1  0
 59104  1  1
 60105  1  0
 61106  1  1
 62107  1  0
 63108  1  1
 64109  1  0
M  CHG  1  34   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  O   UNK     0      -4.145  -3.787   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.145  -2.247   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.478  -1.477   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.478   0.063   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.812   0.833   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.145   0.833   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.811   0.063   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.811  -1.477   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.477  -2.247   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.144  -1.477   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.190  -2.247   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.477   0.833   0.000  0.00  0.00           O+1
HETATM   13  C   UNK     0      -0.144   0.063   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.190   0.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.524   0.063   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.857   0.833   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.857   2.373   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.191   3.143   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.190   2.373   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.524   3.143   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.524   4.683   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.144  -4.557   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.144  -6.097   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.190  -6.867   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.524  -6.097   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.524  -4.557   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.190  -3.787   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.857  -3.787   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.190  -8.407   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.477  -6.867   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.477  -8.407   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.857  -6.867   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.145  -8.407   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.478  -9.177   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.478 -10.717   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.145 -11.487   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.811 -10.717   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.811  -9.177   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.477 -11.488   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.145 -13.027   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.812 -11.487   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.812  -8.407   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.146  -9.177   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.073  -1.208   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.167  -2.454   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.073  -3.700   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.537  -3.224   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.537  -1.684   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.783  -0.779   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.783  -4.129   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.597  -5.164   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.627  -2.454   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -14.814  -8.407   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -16.148  -9.177   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -16.148 -10.717   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -14.814 -11.487   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -13.480 -10.717   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -13.480  -9.177   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -12.147  -8.407   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -10.813  -9.177   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -9.479  -8.407   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -9.479  -6.867   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -17.481  -8.407   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -17.481 -11.487   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    2    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   27                                                       
CONECT   12    7   13                                                       
CONECT   13   10   12   14                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17                                                            
CONECT   19   14   20                                                       
CONECT   20   17   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   28                                                  
CONECT   27   11   26   22                                                  
CONECT   28   26   52                                                       
CONECT   29   24                                                            
CONECT   30   23   31                                                       
CONECT   31   30   38                                                       
CONECT   32   25                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   31   37   33                                                  
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   34   43                                                       
CONECT   43   42   61                                                       
CONECT   44   45   48                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   44   49                                                  
CONECT   49   48                                                            
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   28   45                                                       
CONECT   53   54   58                                                       
CONECT   54   53   55   63                                                  
CONECT   55   54   56   64                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   53   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   43   60   62                                                  
CONECT   62   61                                                            
CONECT   63   54                                                            
CONECT   64   55                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

COMPND    HMDB0029244
HETATM    1  O1  UNL     1       6.600   2.025  -0.414  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.779   0.987   0.268  1.00  0.00           C  
HETATM    3  C2  UNL     1       7.985   0.224   0.179  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.970   0.595  -0.644  1.00  0.00           C  
HETATM    5  C4  UNL     1      10.225  -0.078  -0.827  1.00  0.00           C  
HETATM    6  C5  UNL     1      10.568  -1.180  -0.098  1.00  0.00           C  
HETATM    7  C6  UNL     1      11.778  -1.845  -0.283  1.00  0.00           C  
HETATM    8  C7  UNL     1      12.659  -1.398  -1.214  1.00  0.00           C  
HETATM    9  O2  UNL     1      13.859  -2.017  -1.436  1.00  0.00           O  
HETATM   10  C8  UNL     1      12.330  -0.278  -1.966  1.00  0.00           C  
HETATM   11  O3  UNL     1      13.226   0.168  -2.907  1.00  0.00           O  
HETATM   12  C9  UNL     1      11.138   0.374  -1.781  1.00  0.00           C  
HETATM   13  O4  UNL     1       5.738   0.607   1.136  1.00  0.00           O  
HETATM   14  C10 UNL     1       4.573   1.430   1.151  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.537   1.107   2.116  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.936  -0.138   2.084  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.557   0.120   2.462  1.00  0.00           C  
HETATM   18  O6  UNL     1       0.939  -1.059   2.741  1.00  0.00           O  
HETATM   19  C13 UNL     1       0.152  -1.660   1.846  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.965  -0.868   1.294  1.00  0.00           C  
HETATM   21  O7  UNL     1      -1.730  -1.601   0.387  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.756  -0.877  -0.202  1.00  0.00           C  
HETATM   23  O8  UNL     1      -3.929  -1.467  -0.229  1.00  0.00           O  
HETATM   24  C16 UNL     1      -5.082  -2.048  -0.260  1.00  0.00           C  
HETATM   25  C17 UNL     1      -5.986  -1.884   0.845  1.00  0.00           C  
HETATM   26  C18 UNL     1      -7.185  -2.470   0.806  1.00  0.00           C  
HETATM   27  C19 UNL     1      -8.064  -2.317   1.866  1.00  0.00           C  
HETATM   28  O9  UNL     1      -7.710  -1.564   2.956  1.00  0.00           O  
HETATM   29  C20 UNL     1      -9.318  -2.932   1.822  1.00  0.00           C  
HETATM   30  C21 UNL     1      -9.687  -3.686   0.736  1.00  0.00           C  
HETATM   31  O10 UNL     1     -10.951  -4.290   0.724  1.00  0.00           O  
HETATM   32  C22 UNL     1      -8.795  -3.827  -0.313  1.00  0.00           C  
HETATM   33  C23 UNL     1      -7.545  -3.236  -0.307  1.00  0.00           C  
HETATM   34  O11 UNL     1      -6.719  -3.377  -1.291  1.00  0.00           O1+
HETATM   35  C24 UNL     1      -5.502  -2.833  -1.342  1.00  0.00           C  
HETATM   36  C25 UNL     1      -4.665  -3.068  -2.505  1.00  0.00           C  
HETATM   37  C26 UNL     1      -5.254  -3.246  -3.752  1.00  0.00           C  
HETATM   38  C27 UNL     1      -4.517  -3.569  -4.877  1.00  0.00           C  
HETATM   39  C28 UNL     1      -3.146  -3.731  -4.810  1.00  0.00           C  
HETATM   40  O12 UNL     1      -2.380  -4.057  -5.924  1.00  0.00           O  
HETATM   41  C29 UNL     1      -2.544  -3.559  -3.585  1.00  0.00           C  
HETATM   42  O13 UNL     1      -1.151  -3.718  -3.497  1.00  0.00           O  
HETATM   43  C30 UNL     1      -3.302  -3.239  -2.476  1.00  0.00           C  
HETATM   44  C31 UNL     1      -2.680   0.606   0.112  1.00  0.00           C  
HETATM   45  O14 UNL     1      -1.780   1.225  -0.796  1.00  0.00           O  
HETATM   46  C32 UNL     1      -2.389   1.983  -1.745  1.00  0.00           C  
HETATM   47  C33 UNL     1      -3.152   3.189  -1.256  1.00  0.00           C  
HETATM   48  O15 UNL     1      -3.720   3.774  -2.378  1.00  0.00           O  
HETATM   49  C34 UNL     1      -3.062   4.923  -2.701  1.00  0.00           C  
HETATM   50  O16 UNL     1      -4.023   5.833  -3.160  1.00  0.00           O  
HETATM   51  C35 UNL     1      -2.547   5.460  -1.385  1.00  0.00           C  
HETATM   52  O17 UNL     1      -1.460   6.315  -1.576  1.00  0.00           O  
HETATM   53  C36 UNL     1      -2.186   4.202  -0.656  1.00  0.00           C  
HETATM   54  O18 UNL     1      -2.360   4.391   0.703  1.00  0.00           O  
HETATM   55  C37 UNL     1      -2.450   1.004   1.493  1.00  0.00           C  
HETATM   56  O19 UNL     1      -3.561   1.507   2.169  1.00  0.00           O  
HETATM   57  C38 UNL     1      -1.818  -0.149   2.285  1.00  0.00           C  
HETATM   58  O20 UNL     1      -2.823  -0.966   2.817  1.00  0.00           O  
HETATM   59  C39 UNL     1       1.467   1.027   3.620  1.00  0.00           C  
HETATM   60  O21 UNL     1       0.923   2.292   3.329  1.00  0.00           O  
HETATM   61  C40 UNL     1       2.717   1.228   4.444  1.00  0.00           C  
HETATM   62  O22 UNL     1       2.825   0.271   5.424  1.00  0.00           O  
HETATM   63  C41 UNL     1       3.954   1.320   3.570  1.00  0.00           C  
HETATM   64  O23 UNL     1       4.678   2.479   3.771  1.00  0.00           O  
HETATM   65  H1  UNL     1       8.129  -0.672   0.765  1.00  0.00           H  
HETATM   66  H2  UNL     1       8.762   1.519  -1.222  1.00  0.00           H  
HETATM   67  H3  UNL     1       9.899  -1.587   0.668  1.00  0.00           H  
HETATM   68  H4  UNL     1      12.046  -2.713   0.294  1.00  0.00           H  
HETATM   69  H5  UNL     1      14.106  -2.833  -0.894  1.00  0.00           H  
HETATM   70  H6  UNL     1      13.026   0.961  -3.463  1.00  0.00           H  
HETATM   71  H7  UNL     1      10.842   1.254  -2.354  1.00  0.00           H  
HETATM   72  H8  UNL     1       4.877   2.520   1.145  1.00  0.00           H  
HETATM   73  H9  UNL     1       4.139   1.303   0.107  1.00  0.00           H  
HETATM   74  H10 UNL     1       2.724   1.919   1.983  1.00  0.00           H  
HETATM   75  H11 UNL     1       1.215   0.633   1.522  1.00  0.00           H  
HETATM   76  H12 UNL     1      -0.237  -2.631   2.308  1.00  0.00           H  
HETATM   77  H13 UNL     1       0.836  -2.040   1.007  1.00  0.00           H  
HETATM   78  H14 UNL     1      -0.492  -0.066   0.648  1.00  0.00           H  
HETATM   79  H15 UNL     1      -2.375  -0.877  -1.314  1.00  0.00           H  
HETATM   80  H16 UNL     1      -5.594  -1.267   1.639  1.00  0.00           H  
HETATM   81  H17 UNL     1      -6.850  -1.101   3.066  1.00  0.00           H  
HETATM   82  H18 UNL     1      -9.948  -2.774   2.675  1.00  0.00           H  
HETATM   83  H19 UNL     1     -11.748  -3.802   0.347  1.00  0.00           H  
HETATM   84  H20 UNL     1      -9.134  -4.432  -1.140  1.00  0.00           H  
HETATM   85  H21 UNL     1      -6.347  -3.118  -3.815  1.00  0.00           H  
HETATM   86  H22 UNL     1      -4.980  -3.705  -5.839  1.00  0.00           H  
HETATM   87  H23 UNL     1      -1.356  -4.177  -5.829  1.00  0.00           H  
HETATM   88  H24 UNL     1      -0.733  -3.580  -2.573  1.00  0.00           H  
HETATM   89  H25 UNL     1      -2.756  -3.180  -1.553  1.00  0.00           H  
HETATM   90  H26 UNL     1      -3.691   0.995  -0.219  1.00  0.00           H  
HETATM   91  H27 UNL     1      -1.586   2.376  -2.418  1.00  0.00           H  
HETATM   92  H28 UNL     1      -3.075   1.430  -2.421  1.00  0.00           H  
HETATM   93  H29 UNL     1      -3.944   2.990  -0.540  1.00  0.00           H  
HETATM   94  H30 UNL     1      -2.262   4.745  -3.451  1.00  0.00           H  
HETATM   95  H31 UNL     1      -4.688   5.899  -2.433  1.00  0.00           H  
HETATM   96  H32 UNL     1      -3.357   6.020  -0.893  1.00  0.00           H  
HETATM   97  H33 UNL     1      -0.952   6.321  -0.736  1.00  0.00           H  
HETATM   98  H34 UNL     1      -1.137   3.863  -0.921  1.00  0.00           H  
HETATM   99  H35 UNL     1      -3.336   4.447   0.867  1.00  0.00           H  
HETATM  100  H36 UNL     1      -1.675   1.834   1.554  1.00  0.00           H  
HETATM  101  H37 UNL     1      -3.198   1.973   2.991  1.00  0.00           H  
HETATM  102  H38 UNL     1      -1.255   0.223   3.134  1.00  0.00           H  
HETATM  103  H39 UNL     1      -3.110  -0.673   3.697  1.00  0.00           H  
HETATM  104  H40 UNL     1       0.718   0.614   4.389  1.00  0.00           H  
HETATM  105  H41 UNL     1       0.439   2.341   2.495  1.00  0.00           H  
HETATM  106  H42 UNL     1       2.630   2.231   4.934  1.00  0.00           H  
HETATM  107  H43 UNL     1       3.287   0.670   6.223  1.00  0.00           H  
HETATM  108  H44 UNL     1       4.590   0.463   3.849  1.00  0.00           H  
HETATM  109  H45 UNL     1       4.334   3.258   3.275  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   65
CONECT    4    5   66
CONECT    5    6    6   12
CONECT    6    7   67
CONECT    7    8    8   68
CONECT    8    9   10
CONECT    9   69
CONECT   10   11   12   12
CONECT   11   70
CONECT   12   71
CONECT   13   14
CONECT   14   15   72   73
CONECT   15   16   63   74
CONECT   16   17
CONECT   17   18   59   75
CONECT   18   19
CONECT   19   20   76   77
CONECT   20   21   57   78
CONECT   21   22
CONECT   22   23   44   79
CONECT   23   24
CONECT   24   25   25   35
CONECT   25   26   80
CONECT   26   27   27   33
CONECT   27   28   29
CONECT   28   81
CONECT   29   30   30   82
CONECT   30   31   32
CONECT   31   83
CONECT   32   33   33   84
CONECT   33   34
CONECT   34   35   35
CONECT   35   36
CONECT   36   37   37   43
CONECT   37   38   85
CONECT   38   39   39   86
CONECT   39   40   41
CONECT   40   87
CONECT   41   42   43   43
CONECT   42   88
CONECT   43   89
CONECT   44   45   55   90
CONECT   45   46
CONECT   46   47   91   92
CONECT   47   48   53   93
CONECT   48   49
CONECT   49   50   51   94
CONECT   50   95
CONECT   51   52   53   96
CONECT   52   97
CONECT   53   54   98
CONECT   54   99
CONECT   55   56   57  100
CONECT   56  101
CONECT   57   58  102
CONECT   58  103
CONECT   59   60   61  104
CONECT   60  105
CONECT   61   62   63  106
CONECT   62  107
CONECT   63   64  108
CONECT   64  109
END

HMDB0029244
     RDKit          3D
Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside)
109115  0  0  0  0  0  0  0  0999 V2000
    6.6001    2.0245   -0.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788    0.9869    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9849    0.2242    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9700    0.5946   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2245   -0.0776   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5685   -1.1800   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7777   -1.8450   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6590   -1.3984   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8595   -2.0175   -1.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3299   -0.2779   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2263    0.1683   -2.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1377    0.3737   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375    0.6073    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    1.4301    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    1.1071    2.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9357   -0.1379    2.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.1203    2.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9392   -1.0587    2.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -1.6597    1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -0.8684    1.2940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7299   -1.6013    0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -0.8772   -0.2015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9285   -1.4666   -0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0819   -2.0483   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858   -1.8837    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1853   -2.4702    0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0636   -2.3174    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7104   -1.5644    2.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3184   -2.9318    1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6868   -3.6863    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9512   -4.2903    0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7950   -3.8273   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5454   -3.2365   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7186   -3.3770   -1.2908 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.5020   -2.8331   -1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654   -3.0680   -2.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2542   -3.2464   -3.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173   -3.5694   -4.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -3.7312   -4.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -4.0571   -5.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -3.5595   -3.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -3.7185   -3.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -3.2388   -2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    0.6058    0.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7800    1.2249   -0.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    1.9829   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    3.1886   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    3.7739   -2.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    4.9230   -2.7011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0228    5.8327   -3.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468    5.4596   -1.3846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4598    6.3153   -1.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    4.2020   -0.6560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3599    4.3913    0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    1.0043    1.4933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5609    1.5070    2.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179   -0.1494    2.2850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8234   -0.9664    2.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668    1.0266    3.6197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9229    2.2917    3.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    1.2276    4.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8254    0.2711    5.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539    1.3202    3.5701 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6781    2.4785    3.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1287   -0.6724    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.5187   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8993   -1.5873    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0460   -2.7125    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1059   -2.8329   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0262    0.9605   -3.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8416    1.2539   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.5203    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    1.3030    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    1.9190    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    0.6333    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -2.6314    2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -2.0403    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -0.0655    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -0.8771   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942   -1.2670    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8504   -1.1012    3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9484   -2.7741    2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7476   -3.8017    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1340   -4.4321   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3471   -3.1180   -3.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797   -3.7052   -5.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -4.1766   -5.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -3.5796   -2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   -3.1798   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    0.9948   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    2.3757   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749    1.4299   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444    2.9904   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    4.7449   -3.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878    5.8989   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    6.0204   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524    6.3206   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    3.8628   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    4.4473    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    1.8340    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    1.9727    2.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.2228    3.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -0.6730    3.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    0.6143    4.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    2.3412    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    2.2314    4.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    0.6697    6.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5897    0.4626    3.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    3.2580    3.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
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  2 13  1  0
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 20 21  1  0
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 55100  1  6
 56101  1  0
 57102  1  1
 58103  1  0
 59104  1  1
 60105  1  0
 61106  1  1
 62107  1  0
 63108  1  1
 64109  1  0
M  CHG  1  34   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₁H₄₅O₂₃

Average Molecular Weight

905.7822

Monoisotopic Molecular Weight

905.235162746

IUPAC Name

2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-5,7-dihydroxy-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1OC(CO[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)O[C@H](CO[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C41H44O23/c42-17-9-21(45)18-11-25(37(60-24(18)10-17)16-3-5-20(44)23(47)8-16)62-41-38(58-13-26-32(51)35(54)39(56)61-26)34(53)31(50)28(64-41)14-59-40-36(55)33(52)30(49)27(63-40)12-57-29(48)6-2-15-1-4-19(43)22(46)7-15/h1-11,26-28,30-36,38-41,49-56H,12-14H2,(H5-,42,43,44,45,46,47,48)/p+1/t26?,27-,28-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40-,41-/m1/s1

InChI Key

FQGVVPPCIZXSFN-SYBXGXIYSA-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
Anthocyanin
Flavonoid-3-o-glycoside
Hydroxyflavonoid
7-hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Anthocyanidin
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Benzopyran
1-benzopyran
Styrene
Catechol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Oxane
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Acetal
Polyol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029244)
Cytoplasm (HMDB: HMDB0029244)

Source

Endogenous

Endogenous (HMDB: HMDB0029244)

Plant

Plant (HMDB: HMDB0029244)

Exogenous

Food

Food (HMDB: HMDB0029244)

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
Water Solubility	0.52 g/L	ALOGPS
logP	2.01	ALOGPS
logP	-0.045	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	378.04 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	218.65 m³·mol⁻¹	ChemAxon
Polarizability	85.77 Å³	ChemAxon
Number of Rings	7	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
DeepCCS	[M+H]+	277.747	30932474
DeepCCS	[M-H]-	276.094	30932474
DeepCCS	[M-2H]-	310.127	30932474
DeepCCS	[M+Na]+	283.904	30932474
AllCCS	[M+H]+	272.2	32859911
AllCCS	[M+H-H2O]+	272.5	32859911
AllCCS	[M+NH4]+	271.8	32859911
AllCCS	[M+Na]+	271.7	32859911
AllCCS	[M-H]-	264.2	32859911
AllCCS	[M+Na-2H]-	269.2	32859911
AllCCS	[M+HCOO]-	274.6	32859911

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-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside) 10V, Positive-QTOF	splash10-0a4i-0100000009-4ae54505bfc911223ef5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside) 20V, Positive-QTOF	splash10-03dj-0300000049-7693bc952683e5b4b348	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside) 40V, Positive-QTOF	splash10-01q9-4920000132-c38d8737d76ce6ae5e50	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside) 10V, Negative-QTOF	splash10-0udi-0100000009-7d82e8db916c0e94c74a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside) 20V, Negative-QTOF	splash10-0w29-2400000109-c77c14ef037987912597	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside) 40V, Negative-QTOF	splash10-0f89-3900000000-22842d448d2e3ff9c62d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside) 10V, Positive-QTOF	splash10-07ci-0110090052-69d7d81e269c063035a8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside) 20V, Positive-QTOF	splash10-0a4r-2110180093-313ba1b2b638b74bfb6d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside) 40V, Positive-QTOF	splash10-02ar-2930410210-a768dd4e68b7d687e06f	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FooDB ID

FDB000066

KNApSAcK ID

Not Available

Chemspider ID

35031942

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750822

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside) (HMDB0029244)

MOL for HMDB0029244 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside))

3D MOL for HMDB0029244 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside))

3D SDF for HMDB0029244 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside))

3D-SDF for HMDB0029244 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside))

PDB for HMDB0029244 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside))

3D PDB for HMDB0029244 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside))

SMILES for HMDB0029244 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside))

INCHI for HMDB0029244 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside))

Structure for HMDB0029244 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside))

3D Structure for HMDB0029244 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra