Showing metabocard for Malvidin 3-O-(coumaroylglucoside) (MMDBc0033673)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:58:24 UTC
Update Date2022-08-31 22:37:39 UTC
Metabolite IDMMDBc0033673
Metabolite Identification
Common NameMalvidin 3-O-(coumaroylglucoside)
DescriptionMalvidin 3-O-(coumaroylglucoside) is an anthocyanin, which is a class of polyphenol. Anthocyanins are plant pigments found in many red berries including grape and grape skin. The cell wall of S. cerevisiae is permeable to anthocyanins and as a consequence the anthocyanins can be retained by yeast during wine-making; this adsorption can have an influence on wine color. Anthocyanins can react with yeast metabolites to form pyranoanthocyanins, which are more stable pigments formed during wine ageing and are of great importance for the color of aged wines. [PMID: 12822951 ] [PMID: 17303275 ]
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007feccec9ef38>


  Mrv0541 02241212252D          

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M  CHG  1   7   1
M  END
Download

3D MOL for #<Metabolite:0x00007feccec9ef38>

HMDB0301903
     RDKit          3D
Malvidin 3-(6''-p-coumarylglucoside)
 77 81  0  0  0  0  0  0  0  0999 V2000
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 46 77  1  0
M  CHG  1   7   1
M  END
Download

3D SDF for #<Metabolite:0x00007feccec9ef38>


  Mrv0541 02241212252D          

 46 50  0  0  0  0            999 V2000
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    0.3165    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8269   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1125   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1125   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8270   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8270   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3809   -4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9684   -4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1434   -4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309   -4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1434   -5.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9684   -5.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2059   -4.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059   -4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934   -4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684   -4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -4.9352    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
  5  6  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
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 30  1  0  0  0  0
  4 20  1  0  0  0  0
  2 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  1  0  0  0
 27 26  1  0  0  0  0
 26 33  1  6  0  0  0
 27 28  1  0  0  0  0
 27 34  1  1  0  0  0
 28 29  1  0  0  0  0
 28 31  1  6  0  0  0
 29 30  1  1  0  0  0
 32 45  1  0  0  0  0
 35 36  2  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
MMDBc0033673

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1/t25-,28-,29+,30-,32-/m1/s1

> <INCHI_KEY>
HXQOVGDXCHFLOP-KWNZYCHBSA-O

> <FORMULA>
C32H31O14

> <MOLECULAR_WEIGHT>
639.5801

> <EXACT_MASS>
639.1713807

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
64.10512785771472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.579699999999998

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.417129902050682

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3825093427252355

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64911035489539

> <JCHEM_POLAR_SURFACE_AREA>
217.96999999999997

> <JCHEM_REFRACTIVITY>
168.75159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007feccec9ef38>

HMDB0301903
     RDKit          3D
Malvidin 3-(6''-p-coumarylglucoside)
 77 81  0  0  0  0  0  0  0  0999 V2000
   -1.0888    0.6087   -3.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    0.7966   -4.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    0.5904   -3.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195    0.2089   -2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -0.0034   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -0.4031    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4585   -0.5496    0.7235 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.5241   -0.8950    1.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7405   -1.0272    2.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8539   -1.3979    3.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0888   -1.5271    4.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105   -1.6432    4.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491   -1.5232    4.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -1.7849    4.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -1.1549    2.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593   -1.0275    2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428   -0.6431    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -0.5103    0.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478   -0.6686    0.4842 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1114    0.4681    0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    0.3435    0.6036 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1161    1.6520    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645    1.7879    0.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592    1.3592   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4221    0.6815   -1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9308    1.6619    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468    1.2138   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3163    1.4614   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3225    0.9322   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6185    1.1620   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9658    1.8981    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3060    2.1280    0.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9958    2.4250    1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6672    2.1957    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -0.8722    0.1522 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2878   -1.1622    0.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554   -2.1298    0.3111 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8879   -3.2486   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -1.8358   -0.3296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9170   -2.9191   -0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6355    0.1890   -1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8077    0.5643   -3.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671    0.7492   -3.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1981    0.5427   -2.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7181    0.7698   -4.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736    1.1502   -5.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    1.3707   -2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733    0.7394   -4.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -0.3904   -3.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    0.0960   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6517   -0.8400    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4857   -0.7083    4.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7389   -1.9390    5.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -1.7245    4.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184   -1.2024    2.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -0.9883    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    0.2772    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804    2.0114   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427    2.4235    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    2.2453    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    0.6270   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0604    0.3469   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370    0.7608   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    1.4498    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2028    3.0113    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432    2.6289    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -0.8490   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -1.3725    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -2.2466    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301   -3.9073    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -1.5814   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -3.7261    0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5161    0.0312   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0723    0.9641   -3.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3840   -0.5130   -2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1386    1.1001   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685    1.2918   -5.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  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
 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
 31 33  1  0
 33 34  2  0
 21 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
 45 46  1  0
 45  3  1  0
 17  6  1  0
 39 19  1  0
 15  8  1  0
 34 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 16 55  1  0
 19 56  1  1
 21 57  1  1
 22 58  1  0
 22 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  6
 36 68  1  0
 37 69  1  1
 38 70  1  0
 39 71  1  6
 40 72  1  0
 41 73  1  0
 44 74  1  0
 44 75  1  0
 44 76  1  0
 46 77  1  0
M  CHG  1   7   1
M  END
Download

PDB for #<Metabolite:0x00007feccec9ef38>

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      -8.745   2.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.079   1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.079   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.745  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.411   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.411   1.925   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.078   2.695   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -6.078  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.744   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.744   1.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.410   2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.077   5.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.410   4.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.077   1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.743   2.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.743   4.235   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.077   6.545   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.591   5.005   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.591   1.925   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -8.745  -1.925   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -11.412   2.695   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.410   7.315   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.591   0.385   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.744  -2.695   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.744  -4.235   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.410  -5.005   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.077  -4.235   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.077  -2.695   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.410  -1.925   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.410  -0.385   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.743  -1.925   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.078  -5.005   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.410  -6.545   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.743  -5.005   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -13.778  -9.212   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.008  -7.879   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.468  -7.879   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.698  -9.212   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.468 -10.546   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.008 -10.546   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -15.318  -9.212   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.158  -9.212   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.388  -7.879   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.848  -7.879   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.078  -6.545   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -6.078  -9.212   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   17                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   12   15   18                                                  
CONECT   17   12   22                                                       
CONECT   18   16                                                            
CONECT   19   15   23                                                       
CONECT   20    4                                                            
CONECT   21    2                                                            
CONECT   22   17                                                            
CONECT   23   19                                                            
CONECT   24   25   29                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29   31                                                  
CONECT   29   24   28   30                                                  
CONECT   30    9   29                                                       
CONECT   31   28                                                            
CONECT   32   25   45                                                       
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35   36   40   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   35   39                                                       
CONECT   41   35                                                            
CONECT   42   38   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   32   44                                                       
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END
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3D PDB for #<Metabolite:0x00007feccec9ef38>

COMPND    HMDB0301903
HETATM    1  C1  UNL     1      -1.089   0.609  -3.780  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.372   0.797  -4.342  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.471   0.590  -3.522  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.319   0.209  -2.183  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.372  -0.003  -1.346  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.313  -0.403   0.052  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.459  -0.550   0.724  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -5.524  -0.895   1.948  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.741  -1.027   2.581  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.854  -1.398   3.902  1.00  0.00           C  
HETATM   11  O3  UNL     1      -8.089  -1.527   4.525  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.710  -1.643   4.609  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.449  -1.523   4.013  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.351  -1.785   4.783  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.379  -1.155   2.706  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.159  -1.027   2.091  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.143  -0.643   0.737  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.957  -0.510   0.108  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.648  -0.669   0.484  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.111   0.468   0.343  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.466   0.344   0.604  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.116   1.652   0.334  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.465   1.788   0.499  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.559   1.359  -0.159  1.00  0.00           C  
HETATM   25  O8  UNL     1       4.422   0.681  -1.192  1.00  0.00           O  
HETATM   26  C18 UNL     1       5.931   1.662   0.296  1.00  0.00           C  
HETATM   27  C19 UNL     1       6.947   1.214  -0.394  1.00  0.00           C  
HETATM   28  C20 UNL     1       8.316   1.461  -0.024  1.00  0.00           C  
HETATM   29  C21 UNL     1       9.322   0.932  -0.828  1.00  0.00           C  
HETATM   30  C22 UNL     1      10.618   1.162  -0.492  1.00  0.00           C  
HETATM   31  C23 UNL     1      10.966   1.898   0.613  1.00  0.00           C  
HETATM   32  O9  UNL     1      12.306   2.128   0.949  1.00  0.00           O  
HETATM   33  C24 UNL     1       9.996   2.425   1.414  1.00  0.00           C  
HETATM   34  C25 UNL     1       8.667   2.196   1.079  1.00  0.00           C  
HETATM   35  C26 UNL     1       2.114  -0.872   0.152  1.00  0.00           C  
HETATM   36  O10 UNL     1       3.288  -1.162   0.852  1.00  0.00           O  
HETATM   37  C27 UNL     1       1.255  -2.130   0.311  1.00  0.00           C  
HETATM   38  O11 UNL     1       1.888  -3.249  -0.169  1.00  0.00           O  
HETATM   39  C28 UNL     1      -0.061  -1.836  -0.330  1.00  0.00           C  
HETATM   40  O12 UNL     1      -0.917  -2.919  -0.108  1.00  0.00           O  
HETATM   41  C29 UNL     1      -5.636   0.189  -1.924  1.00  0.00           C  
HETATM   42  C30 UNL     1      -5.808   0.564  -3.239  1.00  0.00           C  
HETATM   43  O13 UNL     1      -7.067   0.749  -3.791  1.00  0.00           O  
HETATM   44  C31 UNL     1      -8.198   0.543  -2.971  1.00  0.00           C  
HETATM   45  C32 UNL     1      -4.718   0.770  -4.055  1.00  0.00           C  
HETATM   46  O14 UNL     1      -4.874   1.150  -5.388  1.00  0.00           O  
HETATM   47  H1  UNL     1      -0.965   1.371  -2.995  1.00  0.00           H  
HETATM   48  H2  UNL     1      -0.273   0.739  -4.509  1.00  0.00           H  
HETATM   49  H3  UNL     1      -0.975  -0.390  -3.311  1.00  0.00           H  
HETATM   50  H4  UNL     1      -2.326   0.096  -1.860  1.00  0.00           H  
HETATM   51  H5  UNL     1      -7.652  -0.840   2.046  1.00  0.00           H  
HETATM   52  H6  UNL     1      -8.486  -0.708   4.987  1.00  0.00           H  
HETATM   53  H7  UNL     1      -5.739  -1.939   5.655  1.00  0.00           H  
HETATM   54  H8  UNL     1      -2.420  -1.724   4.441  1.00  0.00           H  
HETATM   55  H9  UNL     1      -2.218  -1.202   2.577  1.00  0.00           H  
HETATM   56  H10 UNL     1      -0.544  -0.988   1.537  1.00  0.00           H  
HETATM   57  H11 UNL     1       1.473   0.277   1.759  1.00  0.00           H  
HETATM   58  H12 UNL     1       1.880   2.011  -0.723  1.00  0.00           H  
HETATM   59  H13 UNL     1       1.643   2.424   1.043  1.00  0.00           H  
HETATM   60  H14 UNL     1       6.097   2.245   1.187  1.00  0.00           H  
HETATM   61  H15 UNL     1       6.734   0.627  -1.288  1.00  0.00           H  
HETATM   62  H16 UNL     1       9.060   0.347  -1.708  1.00  0.00           H  
HETATM   63  H17 UNL     1      11.437   0.761  -1.102  1.00  0.00           H  
HETATM   64  H18 UNL     1      12.750   1.450   1.560  1.00  0.00           H  
HETATM   65  H19 UNL     1      10.203   3.011   2.294  1.00  0.00           H  
HETATM   66  H20 UNL     1       7.943   2.629   1.736  1.00  0.00           H  
HETATM   67  H21 UNL     1       2.351  -0.849  -0.923  1.00  0.00           H  
HETATM   68  H22 UNL     1       3.078  -1.373   1.798  1.00  0.00           H  
HETATM   69  H23 UNL     1       1.089  -2.247   1.402  1.00  0.00           H  
HETATM   70  H24 UNL     1       2.130  -3.907   0.526  1.00  0.00           H  
HETATM   71  H25 UNL     1      -0.003  -1.581  -1.397  1.00  0.00           H  
HETATM   72  H26 UNL     1      -0.467  -3.726   0.188  1.00  0.00           H  
HETATM   73  H27 UNL     1      -6.516   0.031  -1.294  1.00  0.00           H  
HETATM   74  H28 UNL     1      -9.072   0.964  -3.529  1.00  0.00           H  
HETATM   75  H29 UNL     1      -8.384  -0.513  -2.738  1.00  0.00           H  
HETATM   76  H30 UNL     1      -8.139   1.100  -2.016  1.00  0.00           H  
HETATM   77  H31 UNL     1      -5.768   1.292  -5.816  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   45
CONECT    4    5   50
CONECT    5    6   41   41
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   51
CONECT   10   11   12   12
CONECT   11   52
CONECT   12   13   53
CONECT   13   14   15   15
CONECT   14   54
CONECT   15   16
CONECT   16   17   17   55
CONECT   17   18
CONECT   18   19
CONECT   19   20   39   56
CONECT   20   21
CONECT   21   22   35   57
CONECT   22   23   58   59
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   27   60
CONECT   27   28   61
CONECT   28   29   29   34
CONECT   29   30   62
CONECT   30   31   31   63
CONECT   31   32   33
CONECT   32   64
CONECT   33   34   34   65
CONECT   34   66
CONECT   35   36   37   67
CONECT   36   68
CONECT   37   38   39   69
CONECT   38   70
CONECT   39   40   71
CONECT   40   72
CONECT   41   42   73
CONECT   42   43   45   45
CONECT   43   44
CONECT   44   74   75   76
CONECT   45   46
CONECT   46   77
END
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SMILES for #<Metabolite:0x00007feccec9ef38>

COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2
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INCHI for #<Metabolite:0x00007feccec9ef38>

InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1/t25-,28-,29+,30-,32-/m1/s1
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Synonyms
ValueSource
Malvidin-3-O-(6-O-cis-p-coumaryl-beta-D-glucoside)ChEBI
Malvidin-3-O-(6-O-cis-p-coumaryl-b-D-glucoside)Generator
Malvidin-3-O-(6-O-cis-p-coumaryl-β-D-glucoside)Generator
Molecular FormulaC32H31O14
Average Mass639.5801
Monoisotopic Mass639.1713807
IUPAC Name5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
Traditional Name5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2
InChI Identifier
InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1/t25-,28-,29+,30-,32-/m1/s1
InChI KeyHXQOVGDXCHFLOP-KWNZYCHBSA-O