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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:16:11 UTC

Update Date

2022-03-07 02:56:19 UTC

HMDB ID

HMDB0039730

Secondary Accession Numbers

HMDB39730

Metabolite Identification

Common Name

Prodelphinidin A2 3'-gallate

Description

Prodelphinidin A2 3'-gallate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Prodelphinidin A2 3'-gallate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, prodelphinidin A2 3'-gallate has been detected, but not quantified in, tea. This could make prodelphinidin A2 3'-gallate a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061311212D          

 55 62  0  0  0  0            999 V2000
   -1.3166    3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6269    2.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    1.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   -0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122   -2.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 34  1  0  0  0  0
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 50 54  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END

HMDB0039730
     RDKit          3D
Prodelphinidin A2 3'-gallate
 83 90  0  0  0  0  0  0  0  0999 V2000
    5.4521   -0.7047   -0.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    0.2084   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3439    1.7733   -2.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    2.5889   -3.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8070    1.4162   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311212D          

 55 62  0  0  0  0            999 V2000
   -1.3166    3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  4  5  1  0  0  0  0
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 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039730

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C2C3=C(O)C=C(O)C=C3OC1(OC1=CC(O)=C3CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC3=C21)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H28O18/c38-14-7-17(40)27-24(8-14)54-37(13-5-22(45)32(49)23(46)6-13)35(50)29(27)28-25(55-37)10-16(39)15-9-26(52-36(51)12-3-20(43)31(48)21(44)4-12)33(53-34(15)28)11-1-18(41)30(47)19(42)2-11/h1-8,10,26,29,33,35,38-50H,9H2

> <INCHI_KEY>
WXQMTHFXSUBUEQ-UHFFFAOYSA-N

> <FORMULA>
C37H28O18

> <MOLECULAR_WEIGHT>
760.6074

> <EXACT_MASS>
760.127564092

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
73.28466269399448

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
4.568005336999999

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.6261432826268

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.96503665250318

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352822994

> <JCHEM_POLAR_SURFACE_AREA>
316.98

> <JCHEM_REFRACTIVITY>
183.92280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039730
     RDKit          3D
Prodelphinidin A2 3'-gallate
 83 90  0  0  0  0  0  0  0  0999 V2000
    5.4521   -0.7047   -0.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    0.2084   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485    0.2237   -0.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -0.7343   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892   -0.0239   -2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    0.5428   -2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    1.7733   -2.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    2.5889   -3.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    2.1634   -2.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070    1.4162   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720    0.1920   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024   -0.2241   -1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247   -1.4539   -0.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -1.4905   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -2.9024   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -3.8648   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -5.2066   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -6.1868   -1.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7116   -3.2953    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -0.6259   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697   -0.3150    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -0.9915    2.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -1.9723    1.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -0.7037    3.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529    0.2492    4.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    0.4920    5.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313    0.9316    3.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311    0.6432    1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558    1.3801    0.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553    1.0068   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    1.4451   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3649    0.5810   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5822    1.0141   -1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5809    0.1152   -2.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8209    2.3847   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0622    2.7621   -2.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8142    3.2548   -1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0125    4.6004   -1.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897    2.7829   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    1.8339   -1.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -0.4281   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731   -1.2997    0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610    1.2203    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    2.2249    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6657    3.1545    1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    4.1763    2.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0466    3.0995    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7804    4.0310    2.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6703    2.0738    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545    2.0210    1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9358    1.1448    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -1.4709   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    0.7616   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0649    2.3212   -3.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824    3.1416   -2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -0.9813    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118   -3.6531   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -6.0031   -2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -7.6095   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -5.9629    2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -2.5430    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -1.7225   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0281    1.6959    3.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001   -0.4749   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4665    0.4473   -2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3689    3.7010   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8804    4.9340   -2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7870   -0.6597   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295   -2.1825   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491    2.2807    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581    4.8657    3.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7965    3.9585    2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509    1.3065    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    0.3942   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
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 12 13  1  0
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 14 15  1  0
 15 16  2  0
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 17 18  1  0
 17 19  2  0
 19 20  1  0
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 21 22  1  0
 21 23  2  0
 11 24  1  0
 24 25  1  0
 25 26  2  0
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 39 41  1  0
 41 42  1  0
 41 43  2  0
 34 44  1  0
 34 45  1  0
 45 46  1  0
  2 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  2  0
 14  4  1  0
 23 15  1  0
 45 24  1  0
 55 47  1  0
 12  6  1  0
 32 25  1  0
 43 35  1  0
 44 10  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  8 59  1  0
  9 60  1  0
 14 61  1  0
 16 62  1  0
 18 63  1  0
 20 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 27 68  1  0
 28 69  1  0
 30 70  1  0
 31 71  1  0
 36 72  1  0
 38 73  1  0
 40 74  1  0
 42 75  1  0
 43 76  1  0
 45 77  1  0
 46 78  1  0
 48 79  1  0
 50 80  1  0
 52 81  1  0
 54 82  1  0
 55 83  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.458   5.721   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.698   4.200   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.136   3.648   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.333   4.616   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.770   4.064   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.134   2.815   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.893   1.294   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.544   0.741   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.785  -0.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.290  -1.359   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.031  -2.454   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.956  -4.227   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.310  -5.626   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.223  -5.765   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.869  -7.163   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.981  -8.422   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.627  -9.820   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.425  -2.116   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.454  -3.656   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.135  -4.451   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.787  -3.707   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.758  -2.167   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.077  -1.372   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.047   0.168   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.198  -6.884   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.552  -8.282   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.440  -9.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.414   8.211   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.655   6.690   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.092   6.138   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.289   7.106   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.177   5.305   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.063   3.784   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.501   3.231   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.741   1.710   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.528   0.877   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.090   0.325   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.850  -1.196   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.412  -1.749   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.427  -3.356   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.384  -3.181   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.802  -4.400   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.403  -7.303   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.514  -4.715   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.614   5.857   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.812   4.888   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.855   7.378   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.658   8.347   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.898   9.868   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.336  10.420   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.533   9.452   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.292   7.931   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.970  10.004   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.576  11.942   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.299  10.837   0.000  0.00  0.00           O+0
CONECT    1    2   29                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4                                                            
CONECT    6    7   33                                                       
CONECT    7    6    8   37                                                  
CONECT    8    7    9   35                                                  
CONECT    9    8   10   39                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12   41                                                  
CONECT   12   11   13   40   44                                             
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   43                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16                                                            
CONECT   18   19   23                                                       
CONECT   19   18   20   42                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   44                                                  
CONECT   22   10   21   23                                                  
CONECT   23   18   22   24                                                  
CONECT   24   23                                                            
CONECT   25   13   26                                                       
CONECT   26   16   25   27                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29    1   28   30                                                  
CONECT   30    4   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33   45                                                       
CONECT   33    6   32   34                                                  
CONECT   34    2   33   35                                                  
CONECT   35    8   34                                                       
CONECT   36   37                                                            
CONECT   37    7   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39    9   38   40                                                  
CONECT   40   12   39                                                       
CONECT   41   11                                                            
CONECT   42   19                                                            
CONECT   43   15                                                            
CONECT   44   12   21                                                       
CONECT   45   32   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51   54                                                  
CONECT   51   50   52   53                                                  
CONECT   52   47   51                                                       
CONECT   53   51                                                            
CONECT   54   50                                                            
CONECT   55   49                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  124    0
END

COMPND    HMDB0039730
HETATM    1  O1  UNL     1       5.452  -0.705  -0.981  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.840   0.208  -0.376  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.449   0.224  -0.472  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.708  -0.734  -1.213  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.089  -0.024  -2.388  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.773   0.543  -2.082  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.344   1.773  -2.531  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.147   2.589  -3.303  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.935   2.163  -2.179  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.807   1.416  -1.418  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.372   0.192  -0.975  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.102  -0.224  -1.306  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.425  -1.454  -0.895  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.743  -1.490  -0.369  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.110  -2.902  -0.124  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.869  -3.865  -1.061  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.206  -5.207  -0.845  1.00  0.00           C  
HETATM   18  O5  UNL     1       1.963  -6.187  -1.783  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.795  -5.571   0.336  1.00  0.00           C  
HETATM   20  O6  UNL     1       3.152  -6.911   0.596  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.052  -4.621   1.310  1.00  0.00           C  
HETATM   22  O7  UNL     1       3.640  -4.997   2.502  1.00  0.00           O  
HETATM   23  C16 UNL     1       2.712  -3.295   1.082  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.277  -0.626  -0.178  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.370  -0.315   1.263  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.597  -0.991   2.193  1.00  0.00           C  
HETATM   27  O8  UNL     1      -0.711  -1.972   1.834  1.00  0.00           O  
HETATM   28  C20 UNL     1      -1.693  -0.704   3.556  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.553   0.249   4.025  1.00  0.00           C  
HETATM   30  O9  UNL     1      -2.607   0.492   5.410  1.00  0.00           O  
HETATM   31  C22 UNL     1      -3.331   0.932   3.123  1.00  0.00           C  
HETATM   32  C23 UNL     1      -3.231   0.643   1.751  1.00  0.00           C  
HETATM   33  O10 UNL     1      -4.056   1.380   0.892  1.00  0.00           O  
HETATM   34  C24 UNL     1      -4.055   1.007  -0.500  1.00  0.00           C  
HETATM   35  C25 UNL     1      -5.353   1.445  -1.018  1.00  0.00           C  
HETATM   36  C26 UNL     1      -6.365   0.581  -1.345  1.00  0.00           C  
HETATM   37  C27 UNL     1      -7.582   1.014  -1.847  1.00  0.00           C  
HETATM   38  O11 UNL     1      -8.581   0.115  -2.164  1.00  0.00           O  
HETATM   39  C28 UNL     1      -7.821   2.385  -2.040  1.00  0.00           C  
HETATM   40  O12 UNL     1      -9.062   2.762  -2.545  1.00  0.00           O  
HETATM   41  C29 UNL     1      -6.814   3.255  -1.715  1.00  0.00           C  
HETATM   42  O13 UNL     1      -7.012   4.600  -1.889  1.00  0.00           O  
HETATM   43  C30 UNL     1      -5.590   2.783  -1.208  1.00  0.00           C  
HETATM   44  O14 UNL     1      -3.070   1.834  -1.088  1.00  0.00           O  
HETATM   45  C31 UNL     1      -3.738  -0.428  -0.685  1.00  0.00           C  
HETATM   46  O15 UNL     1      -4.473  -1.300   0.125  1.00  0.00           O  
HETATM   47  C32 UNL     1       5.561   1.220   0.399  1.00  0.00           C  
HETATM   48  C33 UNL     1       4.925   2.225   1.077  1.00  0.00           C  
HETATM   49  C34 UNL     1       5.666   3.155   1.798  1.00  0.00           C  
HETATM   50  O16 UNL     1       5.032   4.176   2.502  1.00  0.00           O  
HETATM   51  C35 UNL     1       7.047   3.099   1.853  1.00  0.00           C  
HETATM   52  O17 UNL     1       7.780   4.031   2.575  1.00  0.00           O  
HETATM   53  C36 UNL     1       7.670   2.074   1.159  1.00  0.00           C  
HETATM   54  O18 UNL     1       9.055   2.021   1.219  1.00  0.00           O  
HETATM   55  C37 UNL     1       6.936   1.145   0.439  1.00  0.00           C  
HETATM   56  H1  UNL     1       3.413  -1.471  -1.659  1.00  0.00           H  
HETATM   57  H2  UNL     1       2.795   0.762  -2.701  1.00  0.00           H  
HETATM   58  H3  UNL     1       1.935  -0.778  -3.217  1.00  0.00           H  
HETATM   59  H4  UNL     1       2.065   2.321  -3.563  1.00  0.00           H  
HETATM   60  H5  UNL     1      -1.282   3.142  -2.527  1.00  0.00           H  
HETATM   61  H6  UNL     1       1.768  -0.981   0.639  1.00  0.00           H  
HETATM   62  H7  UNL     1       1.412  -3.653  -2.021  1.00  0.00           H  
HETATM   63  H8  UNL     1       1.535  -6.003  -2.685  1.00  0.00           H  
HETATM   64  H9  UNL     1       2.960  -7.609  -0.104  1.00  0.00           H  
HETATM   65  H10 UNL     1       3.896  -5.963   2.639  1.00  0.00           H  
HETATM   66  H11 UNL     1       2.910  -2.543   1.830  1.00  0.00           H  
HETATM   67  H12 UNL     1      -2.102  -1.723  -0.331  1.00  0.00           H  
HETATM   68  H13 UNL     1      -0.155  -2.442   2.522  1.00  0.00           H  
HETATM   69  H14 UNL     1      -1.063  -1.228   4.294  1.00  0.00           H  
HETATM   70  H15 UNL     1      -3.233   1.173   5.820  1.00  0.00           H  
HETATM   71  H16 UNL     1      -4.028   1.696   3.452  1.00  0.00           H  
HETATM   72  H17 UNL     1      -6.200  -0.475  -1.202  1.00  0.00           H  
HETATM   73  H18 UNL     1      -9.467   0.447  -2.521  1.00  0.00           H  
HETATM   74  H19 UNL     1      -9.369   3.701  -2.729  1.00  0.00           H  
HETATM   75  H20 UNL     1      -7.880   4.934  -2.247  1.00  0.00           H  
HETATM   76  H21 UNL     1      -4.837   3.522  -0.977  1.00  0.00           H  
HETATM   77  H22 UNL     1      -3.787  -0.660  -1.762  1.00  0.00           H  
HETATM   78  H23 UNL     1      -4.530  -2.183  -0.361  1.00  0.00           H  
HETATM   79  H24 UNL     1       3.849   2.281   1.029  1.00  0.00           H  
HETATM   80  H25 UNL     1       5.558   4.866   3.026  1.00  0.00           H  
HETATM   81  H26 UNL     1       8.797   3.959   2.577  1.00  0.00           H  
HETATM   82  H27 UNL     1       9.551   1.306   0.716  1.00  0.00           H  
HETATM   83  H28 UNL     1       7.508   0.394  -0.093  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   47
CONECT    3    4
CONECT    4    5   14   56
CONECT    5    6   57   58
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   59
CONECT    9   10   10   60
CONECT   10   11   44
CONECT   11   12   12   24
CONECT   12   13
CONECT   13   14
CONECT   14   15   61
CONECT   15   16   16   23
CONECT   16   17   62
CONECT   17   18   19   19
CONECT   18   63
CONECT   19   20   21
CONECT   20   64
CONECT   21   22   23   23
CONECT   22   65
CONECT   23   66
CONECT   24   25   45   67
CONECT   25   26   26   32
CONECT   26   27   28
CONECT   27   68
CONECT   28   29   29   69
CONECT   29   30   31
CONECT   30   70
CONECT   31   32   32   71
CONECT   32   33
CONECT   33   34
CONECT   34   35   44   45
CONECT   35   36   36   43
CONECT   36   37   72
CONECT   37   38   39   39
CONECT   38   73
CONECT   39   40   41
CONECT   40   74
CONECT   41   42   43   43
CONECT   42   75
CONECT   43   76
CONECT   45   46   77
CONECT   46   78
CONECT   47   48   48   55
CONECT   48   49   79
CONECT   49   50   51   51
CONECT   50   80
CONECT   51   52   53
CONECT   52   81
CONECT   53   54   55   55
CONECT   54   82
CONECT   55   83
END

HMDB0039730
     RDKit          3D
Prodelphinidin A2 3'-gallate
 83 90  0  0  0  0  0  0  0  0999 V2000
    5.4521   -0.7047   -0.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    0.2084   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485    0.2237   -0.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -0.7343   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892   -0.0239   -2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    0.5428   -2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    1.7733   -2.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    2.5889   -3.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    2.1634   -2.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070    1.4162   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720    0.1920   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024   -0.2241   -1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247   -1.4539   -0.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -1.4905   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -2.9024   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -3.8648   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -5.2066   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -6.1868   -1.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -5.5706    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -6.9112    0.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522   -4.6212    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401   -4.9969    2.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116   -3.2953    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -0.6259   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697   -0.3150    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -0.9915    2.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -1.9723    1.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -0.7037    3.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529    0.2492    4.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    0.4920    5.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313    0.9316    3.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311    0.6432    1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558    1.3801    0.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553    1.0068   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    1.4451   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3649    0.5810   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5822    1.0141   -1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5809    0.1152   -2.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8209    2.3847   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0622    2.7621   -2.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8142    3.2548   -1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0125    4.6004   -1.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897    2.7829   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    1.8339   -1.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -0.4281   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731   -1.2997    0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610    1.2203    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    2.2249    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6657    3.1545    1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    4.1763    2.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0466    3.0995    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7804    4.0310    2.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6703    2.0738    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545    2.0210    1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9358    1.1448    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -1.4709   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    0.7616   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348   -0.7780   -3.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    2.3212   -3.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824    3.1416   -2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -0.9813    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118   -3.6531   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -6.0031   -2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -7.6095   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -5.9629    2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -2.5430    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -1.7225   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -2.4422    2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627   -1.2278    4.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331    1.1729    5.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    1.6959    3.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001   -0.4749   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4665    0.4473   -2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3689    3.7010   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8804    4.9340   -2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375    3.5216   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870   -0.6597   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295   -2.1825   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491    2.2807    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581    4.8657    3.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7965    3.9585    2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509    1.3065    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    0.3942   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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 55 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Prodelphinidin a2 3'-gallic acid	Generator
Epigallocatechin-(2beta->7,4beta->8)-epigallocatechin-3-O-gallate	HMDB
9,17,19,21-Tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₇H₂₈O₁₈

Average Molecular Weight

760.6074

Monoisotopic Molecular Weight

760.127564092

IUPAC Name

9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate

Traditional Name

9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

126715-94-4

SMILES

OC1C2C3=C(O)C=C(O)C=C3OC1(OC1=CC(O)=C3CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC3=C21)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C37H28O18/c38-14-7-17(40)27-24(8-14)54-37(13-5-22(45)32(49)23(46)6-13)35(50)29(27)28-25(55-37)10-16(39)15-9-26(52-36(51)12-3-20(43)31(48)21(44)4-12)33(53-34(15)28)11-1-18(41)30(47)19(42)2-11/h1-8,10,26,29,33,35,38-50H,9H2

InChI Key

WXQMTHFXSUBUEQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039730)

Cellular substructure

Membrane (HMDB: HMDB0039730)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039730)

Source

Exogenous

Food

Food (HMDB: HMDB0039730)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039730)

Not Available

Nutrient (HMDB: HMDB0039730)

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	0.15 g/L	ALOGPS
logP	3.12	ALOGPS
logP	4.57	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.97	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	316.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	183.92 m³·mol⁻¹	ChemAxon
Polarizability	73.28 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	293.031	30932474
DeepCCS	[M+Na]+	266.804	30932474
AllCCS	[M+H]+	262.8	32859911
AllCCS	[M+H-H2O]+	262.3	32859911
AllCCS	[M+NH4]+	263.3	32859911
AllCCS	[M+Na]+	263.4	32859911
AllCCS	[M-H]-	255.5	32859911
AllCCS	[M+Na-2H]-	258.5	32859911
AllCCS	[M+HCOO]-	261.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prodelphinidin A2 3'-gallate	OC1C2C3=C(O)C=C(O)C=C3OC1(OC1=CC(O)=C3CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC3=C21)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1	9040.3	Standard polar	33892256
Prodelphinidin A2 3'-gallate	OC1C2C3=C(O)C=C(O)C=C3OC1(OC1=CC(O)=C3CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC3=C21)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1	6527.4	Standard non polar	33892256
Prodelphinidin A2 3'-gallate	OC1C2C3=C(O)C=C(O)C=C3OC1(OC1=CC(O)=C3CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC3=C21)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1	7549.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufu-0902021200-f8273434b02e01def8e7	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prodelphinidin A2 3'-gallate GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 10V, Positive-QTOF	splash10-01ox-0500920600-1435ff6c19081059f19c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 20V, Positive-QTOF	splash10-0fi0-0500910100-da3a8aa48b6ea72c3fe0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 40V, Positive-QTOF	splash10-004i-0900000000-1503ffc6e0a05bc68fc7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 10V, Negative-QTOF	splash10-0a4i-0300202900-e44b04c5201d7f96afa8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 20V, Negative-QTOF	splash10-014i-0906112500-7e861119632fefede55d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 40V, Negative-QTOF	splash10-016r-0901100000-c7b9cbcf0806916de98f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 10V, Negative-QTOF	splash10-0a4i-0000003900-287d4b44f51769802f56	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 20V, Negative-QTOF	splash10-0a4i-0700011900-5cc790060049ec7704cc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 40V, Negative-QTOF	splash10-00or-2900316300-175db4f43e047cc496e5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 10V, Positive-QTOF	splash10-01ox-0000150900-456a38fe240648b75a82	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 20V, Positive-QTOF	splash10-03du-0200253900-d3d387e5fc912ef5a398	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin A2 3'-gallate 40V, Positive-QTOF	splash10-014r-0101924200-01eef4f57e45ed790959	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019369

KNApSAcK ID

C00009315

Chemspider ID

20019474

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14521014

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Prodelphinidin A2 3'-gallate (HMDB0039730)

MOL for HMDB0039730 (Prodelphinidin A2 3'-gallate)

3D MOL for HMDB0039730 (Prodelphinidin A2 3'-gallate)

3D SDF for HMDB0039730 (Prodelphinidin A2 3'-gallate)

3D-SDF for HMDB0039730 (Prodelphinidin A2 3'-gallate)

PDB for HMDB0039730 (Prodelphinidin A2 3'-gallate)

3D PDB for HMDB0039730 (Prodelphinidin A2 3'-gallate)

SMILES for HMDB0039730 (Prodelphinidin A2 3'-gallate)

INCHI for HMDB0039730 (Prodelphinidin A2 3'-gallate)

Structure for HMDB0039730 (Prodelphinidin A2 3'-gallate)

3D Structure for HMDB0039730 (Prodelphinidin A2 3'-gallate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra