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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:53:50 UTC

Update Date

2022-03-07 02:55:26 UTC

HMDB ID

HMDB0037648

Secondary Accession Numbers

HMDB37648

Metabolite Identification

Common Name

3'-Galloylprodelphinidin B2

Description

3'-Galloylprodelphinidin B2 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''. 3'-Galloylprodelphinidin B2 has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 3'-galloylprodelphinidin B2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3'-Galloylprodelphinidin B2.

Structure

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


  Mrv0541 02241211552D          

 55 61  0  0  0  0            999 V2000
    0.8759    2.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1840    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    2.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    3.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    1.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -1.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183    0.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 51 52  2  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0037648
     RDKit          3D
3'-Galloylprodelphinidin B2
 85 91  0  0  0  0  0  0  0  0999 V2000
   -4.1339   -0.4281    2.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184    0.2823    1.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0445   -4.3712   -0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
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 55 85  1  0
M  END


  Mrv0541 02241211552D          

 55 61  0  0  0  0            999 V2000
    0.8759    2.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1840    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    2.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    3.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    1.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4963    0.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3451   -3.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -4.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7904   -3.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7874    2.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874    3.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9302    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 45  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
 10 17  1  0  0  0  0
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 25 26  1  0  0  0  0
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 41 42  2  0  0  0  0
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 45 46  2  0  0  0  0
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 47 55  1  0  0  0  0
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 49 50  2  0  0  0  0
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 51 52  2  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037648

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H30O18/c38-14-7-17(40)27-25(8-14)53-35(12-3-21(44)31(49)22(45)4-12)33(51)29(27)28-18(41)10-16(39)15-9-26(54-37(52)13-5-23(46)32(50)24(47)6-13)34(55-36(15)28)11-1-19(42)30(48)20(43)2-11/h1-8,10,26,29,33-35,38-51H,9H2

> <INCHI_KEY>
JSBXKZFDEDBAQA-UHFFFAOYSA-N

> <FORMULA>
C37H30O18

> <MOLECULAR_WEIGHT>
762.6233

> <EXACT_MASS>
762.143214156

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
71.78208196664816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
4.093218254

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.658201308144317

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.975738640545408

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352822994

> <JCHEM_POLAR_SURFACE_AREA>
327.98

> <JCHEM_REFRACTIVITY>
186.23450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037648
     RDKit          3D
3'-Galloylprodelphinidin B2
 85 91  0  0  0  0  0  0  0  0999 V2000
   -4.1339   -0.4281    2.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184    0.2823    1.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449    0.2204    0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -0.5841    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509   -1.6754   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -2.3894   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -3.6641   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524   -4.2150   -1.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -4.3712   -0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -3.8142   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -4.5573   -0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -2.5389    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -1.9813    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -2.4947    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -3.3304    2.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719   -3.7616    2.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081   -3.7221    3.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071   -3.3229    3.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214   -3.7319    4.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041   -2.4833    2.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -2.0652    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224   -1.2043    0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563   -0.0676    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079    0.5037   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    1.8977   -1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    2.4762   -2.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454    3.8715   -2.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809    1.7371   -3.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130    2.3566   -4.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    0.3688   -3.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148   -0.4569   -4.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493   -0.2323   -2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068   -0.4688    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    0.0134    1.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -1.8571    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -0.5672    0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    0.2449    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    1.2425   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    2.5576   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    3.5682   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374    4.8835   -0.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989    3.2206   -2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440    4.1659   -3.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    1.8889   -2.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    1.5439   -3.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    0.9125   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6067    1.1375    1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722    1.9092    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908    2.7124    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2839    3.4941   -0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8749    2.7740    1.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9794    3.5955    1.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6188    2.0066    2.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4631    2.0287    3.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4893    1.2086    2.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -1.0987    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -2.4146    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -1.3299   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -5.1520   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -5.3764   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -5.4702   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712   -2.2202   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -3.6274    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -4.3841    4.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779   -3.4152    4.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556   -2.1440    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    0.7427    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221    2.5266   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    4.5058   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044    3.3530   -4.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901   -0.1073   -5.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -1.3314   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -0.0267   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    0.9850    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    0.7394    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343    2.8706    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    5.6224   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    5.1268   -3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    0.5806   -4.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -0.1022   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    1.8651   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298    3.5427   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6670    3.7000    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2872    2.5841    4.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2945    0.6181    3.7638 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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 23 33  1  0
 33 34  1  0
 12 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  2  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
 37  4  1  0
 46 38  1  0
 55 47  1  0
 35  6  1  0
 33 13  1  0
 21 14  1  0
 32 24  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  8 59  1  0
  9 60  1  0
 11 61  1  0
 13 62  1  0
 16 63  1  0
 17 64  1  0
 19 65  1  0
 20 66  1  0
 23 67  1  0
 25 68  1  0
 27 69  1  0
 29 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 37 75  1  0
 39 76  1  0
 41 77  1  0
 43 78  1  0
 45 79  1  0
 46 80  1  0
 48 81  1  0
 50 82  1  0
 52 83  1  0
 54 84  1  0
 55 85  1  0
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       1.635   4.694   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.354   3.698   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.926   4.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.210   3.698   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.632   4.694   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.632   6.118   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.060   2.273   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.341   1.559   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.621   2.273   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.060  -2.427   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.913   3.698   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.913   2.273   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.194   1.559   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -6.053   0.281   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.621  -0.861   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.341  -0.006   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.060  -0.861   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.635  -0.006   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.635   1.559   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.354   2.273   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.926   1.418   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.210   2.273   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.632   1.559   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.491  -1.285   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.066  -2.140   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.644  -1.285   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.491  -4.278   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.066  -3.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.644  -4.278   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.644  -5.985   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.639  -6.696   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.639  -8.264   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.477  -2.140   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.053  -1.285   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.772  -2.140   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.772  -3.564   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.053  -4.278   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.477  -3.564   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.761  -4.278   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.639  -3.564   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.064  -4.278   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.064  -5.985   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.342  -6.696   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.342  -3.564   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.783   5.780   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.783   7.487   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.628   4.496   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.203   4.496   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.492   5.780   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.203   6.917   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.628   6.917   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.336   5.780   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.761   5.780   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       7.375   8.264   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       7.411   3.169   0.000  0.00  0.00           O+0
CONECT    1    2   45                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5                                                            
CONECT    7    8   19                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8                                                            
CONECT   10   17                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12                                                            
CONECT   14   34                                                            
CONECT   15   16                                                            
CONECT   16    8   15   17                                                  
CONECT   17   10   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19    7   18   20                                                  
CONECT   20    2   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22    4   21   23                                                  
CONECT   23   12   22   24                                                  
CONECT   24   23   25   35                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25                                                            
CONECT   27   28   36                                                       
CONECT   28   25   27   29                                                  
CONECT   29   28   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31                                                            
CONECT   33   34   38                                                       
CONECT   34   14   33   35                                                  
CONECT   35   24   34   36                                                  
CONECT   36   27   35   37                                                  
CONECT   37   36   38                                                       
CONECT   38   33   37   39                                                  
CONECT   39   38                                                            
CONECT   40   29   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   31   41   43                                                  
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45    1   46   49                                                  
CONECT   46   45                                                            
CONECT   47   48   52   55                                                  
CONECT   48   47   49                                                       
CONECT   49   45   48   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   47   51   53                                                  
CONECT   53   52                                                            
CONECT   54   51                                                            
CONECT   55   47                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

COMPND    HMDB0037648
HETATM    1  O1  UNL     1      -4.134  -0.428   2.880  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.418   0.282   1.886  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.545   0.220   0.816  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.375  -0.584   0.791  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.451  -1.675  -0.224  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.165  -2.389  -0.301  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.149  -3.664  -0.837  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.352  -4.215  -1.263  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.044  -4.371  -0.946  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.222  -3.814  -0.522  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.397  -4.557  -0.649  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.228  -2.539   0.018  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.486  -1.981   0.403  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.268  -2.495   1.528  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.843  -3.330   2.529  1.00  0.00           C  
HETATM   16  O5  UNL     1       1.572  -3.762   2.629  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.808  -3.722   3.473  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.107  -3.323   3.444  1.00  0.00           C  
HETATM   19  O6  UNL     1       6.021  -3.732   4.389  1.00  0.00           O  
HETATM   20  C14 UNL     1       5.504  -2.483   2.431  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.625  -2.065   1.485  1.00  0.00           C  
HETATM   22  O7  UNL     1       4.922  -1.204   0.411  1.00  0.00           O  
HETATM   23  C16 UNL     1       4.056  -0.068   0.244  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.308   0.504  -1.100  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.309   1.898  -1.250  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.540   2.476  -2.468  1.00  0.00           C  
HETATM   27  O8  UNL     1       4.545   3.872  -2.640  1.00  0.00           O  
HETATM   28  C20 UNL     1       4.781   1.737  -3.605  1.00  0.00           C  
HETATM   29  O9  UNL     1       5.013   2.357  -4.833  1.00  0.00           O  
HETATM   30  C21 UNL     1       4.781   0.369  -3.462  1.00  0.00           C  
HETATM   31  O10 UNL     1       5.015  -0.457  -4.557  1.00  0.00           O  
HETATM   32  C22 UNL     1       4.549  -0.232  -2.235  1.00  0.00           C  
HETATM   33  C23 UNL     1       2.607  -0.469   0.453  1.00  0.00           C  
HETATM   34  O11 UNL     1       2.266   0.013   1.715  1.00  0.00           O  
HETATM   35  C24 UNL     1       0.032  -1.857   0.115  1.00  0.00           C  
HETATM   36  O12 UNL     1      -0.008  -0.567   0.655  1.00  0.00           O  
HETATM   37  C25 UNL     1      -1.126   0.245   0.741  1.00  0.00           C  
HETATM   38  C26 UNL     1      -1.074   1.243  -0.332  1.00  0.00           C  
HETATM   39  C27 UNL     1      -1.363   2.558  -0.055  1.00  0.00           C  
HETATM   40  C28 UNL     1      -1.337   3.568  -1.000  1.00  0.00           C  
HETATM   41  O13 UNL     1      -1.637   4.884  -0.668  1.00  0.00           O  
HETATM   42  C29 UNL     1      -0.999   3.221  -2.297  1.00  0.00           C  
HETATM   43  O14 UNL     1      -0.944   4.166  -3.326  1.00  0.00           O  
HETATM   44  C30 UNL     1      -0.703   1.889  -2.591  1.00  0.00           C  
HETATM   45  O15 UNL     1      -0.361   1.544  -3.909  1.00  0.00           O  
HETATM   46  C31 UNL     1      -0.740   0.912  -1.623  1.00  0.00           C  
HETATM   47  C32 UNL     1      -5.607   1.138   1.843  1.00  0.00           C  
HETATM   48  C33 UNL     1      -5.872   1.909   0.717  1.00  0.00           C  
HETATM   49  C34 UNL     1      -6.991   2.712   0.679  1.00  0.00           C  
HETATM   50  O16 UNL     1      -7.284   3.494  -0.427  1.00  0.00           O  
HETATM   51  C35 UNL     1      -7.875   2.774   1.750  1.00  0.00           C  
HETATM   52  O17 UNL     1      -8.979   3.596   1.657  1.00  0.00           O  
HETATM   53  C36 UNL     1      -7.619   2.007   2.880  1.00  0.00           C  
HETATM   54  O18 UNL     1      -8.463   2.029   3.973  1.00  0.00           O  
HETATM   55  C37 UNL     1      -6.489   1.209   2.894  1.00  0.00           C  
HETATM   56  H1  UNL     1      -2.360  -1.099   1.790  1.00  0.00           H  
HETATM   57  H2  UNL     1      -3.210  -2.415   0.136  1.00  0.00           H  
HETATM   58  H3  UNL     1      -2.808  -1.330  -1.218  1.00  0.00           H  
HETATM   59  H4  UNL     1      -2.336  -5.152  -1.656  1.00  0.00           H  
HETATM   60  H5  UNL     1      -0.010  -5.376  -1.379  1.00  0.00           H  
HETATM   61  H6  UNL     1       2.365  -5.470  -1.039  1.00  0.00           H  
HETATM   62  H7  UNL     1       3.171  -2.220  -0.519  1.00  0.00           H  
HETATM   63  H8  UNL     1       0.763  -3.627   2.161  1.00  0.00           H  
HETATM   64  H9  UNL     1       3.439  -4.384   4.251  1.00  0.00           H  
HETATM   65  H10 UNL     1       6.978  -3.415   4.335  1.00  0.00           H  
HETATM   66  H11 UNL     1       6.556  -2.144   2.379  1.00  0.00           H  
HETATM   67  H12 UNL     1       4.354   0.743   0.969  1.00  0.00           H  
HETATM   68  H13 UNL     1       4.122   2.527  -0.372  1.00  0.00           H  
HETATM   69  H14 UNL     1       4.376   4.506  -1.863  1.00  0.00           H  
HETATM   70  H15 UNL     1       5.004   3.353  -4.894  1.00  0.00           H  
HETATM   71  H16 UNL     1       5.190  -0.107  -5.481  1.00  0.00           H  
HETATM   72  H17 UNL     1       4.565  -1.331  -2.165  1.00  0.00           H  
HETATM   73  H18 UNL     1       2.043  -0.027  -0.379  1.00  0.00           H  
HETATM   74  H19 UNL     1       2.271   0.985   1.720  1.00  0.00           H  
HETATM   75  H20 UNL     1      -1.067   0.739   1.764  1.00  0.00           H  
HETATM   76  H21 UNL     1      -1.634   2.871   0.959  1.00  0.00           H  
HETATM   77  H22 UNL     1      -1.625   5.622  -1.318  1.00  0.00           H  
HETATM   78  H23 UNL     1      -1.137   5.127  -3.202  1.00  0.00           H  
HETATM   79  H24 UNL     1      -0.144   0.581  -4.130  1.00  0.00           H  
HETATM   80  H25 UNL     1      -0.495  -0.102  -1.932  1.00  0.00           H  
HETATM   81  H26 UNL     1      -5.180   1.865  -0.128  1.00  0.00           H  
HETATM   82  H27 UNL     1      -6.730   3.543  -1.263  1.00  0.00           H  
HETATM   83  H28 UNL     1      -9.667   3.700   2.384  1.00  0.00           H  
HETATM   84  H29 UNL     1      -9.287   2.584   4.015  1.00  0.00           H  
HETATM   85  H30 UNL     1      -6.294   0.618   3.764  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   47
CONECT    3    4
CONECT    4    5   37   56
CONECT    5    6   57   58
CONECT    6    7    7   35
CONECT    7    8    9
CONECT    8   59
CONECT    9   10   10   60
CONECT   10   11   12
CONECT   11   61
CONECT   12   13   35   35
CONECT   13   14   33   62
CONECT   14   15   15   21
CONECT   15   16   17
CONECT   16   63
CONECT   17   18   18   64
CONECT   18   19   20
CONECT   19   65
CONECT   20   21   21   66
CONECT   21   22
CONECT   22   23
CONECT   23   24   33   67
CONECT   24   25   25   32
CONECT   25   26   68
CONECT   26   27   28   28
CONECT   27   69
CONECT   28   29   30
CONECT   29   70
CONECT   30   31   32   32
CONECT   31   71
CONECT   32   72
CONECT   33   34   73
CONECT   34   74
CONECT   35   36
CONECT   36   37
CONECT   37   38   75
CONECT   38   39   39   46
CONECT   39   40   76
CONECT   40   41   42   42
CONECT   41   77
CONECT   42   43   44
CONECT   43   78
CONECT   44   45   46   46
CONECT   45   79
CONECT   46   80
CONECT   47   48   48   55
CONECT   48   49   81
CONECT   49   50   51   51
CONECT   50   82
CONECT   51   52   53
CONECT   52   83
CONECT   53   54   55   55
CONECT   54   84
CONECT   55   85
END

HMDB0037648
     RDKit          3D
3'-Galloylprodelphinidin B2
 85 91  0  0  0  0  0  0  0  0999 V2000
   -4.1339   -0.4281    2.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184    0.2823    1.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449    0.2204    0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -0.5841    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509   -1.6754   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -2.3894   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -3.6641   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524   -4.2150   -1.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -4.3712   -0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -3.8142   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -4.5573   -0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -2.5389    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -1.9813    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -2.4947    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -3.3304    2.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719   -3.7616    2.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081   -3.7221    3.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071   -3.3229    3.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214   -3.7319    4.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041   -2.4833    2.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -2.0652    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224   -1.2043    0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563   -0.0676    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079    0.5037   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    1.8977   -1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    2.4762   -2.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454    3.8715   -2.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809    1.7371   -3.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130    2.3566   -4.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    0.3688   -3.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148   -0.4569   -4.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493   -0.2323   -2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068   -0.4688    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    0.0134    1.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -1.8571    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -0.5672    0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    0.2449    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    1.2425   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    2.5576   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    3.5682   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374    4.8835   -0.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989    3.2206   -2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440    4.1659   -3.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    1.8889   -2.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    1.5439   -3.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    0.9125   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6067    1.1375    1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722    1.9092    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908    2.7124    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2839    3.4941   -0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8749    2.7740    1.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9794    3.5955    1.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6188    2.0066    2.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4631    2.0287    3.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4893    1.2086    2.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -1.0987    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -2.4146    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -1.3299   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -5.1520   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -5.3764   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -5.4702   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712   -2.2202   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -3.6274    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -4.3841    4.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779   -3.4152    4.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556   -2.1440    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    0.7427    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221    2.5266   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    4.5058   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044    3.3530   -4.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901   -0.1073   -5.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -1.3314   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -0.0267   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    0.9850    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    0.7394    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343    2.8706    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    5.6224   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    5.1268   -3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    0.5806   -4.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -0.1022   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    1.8651   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298    3.5427   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6670    3.7000    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2872    2.5841    4.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2945    0.6181    3.7638 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
 10 12  1  0
 12 13  1  0
 13 14  1  0
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 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 55 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Epigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate	HMDB
5,7-Dihydroxy-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	Generator
Prodelphinidin b4 3'-gallic acid	Generator

Chemical Formula

C₃₇H₃₀O₁₈

Average Molecular Weight

762.6233

Monoisotopic Molecular Weight

762.143214156

IUPAC Name

5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

86588-88-7

SMILES

OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C37H30O18/c38-14-7-17(40)27-25(8-14)53-35(12-3-21(44)31(49)22(45)4-12)33(51)29(27)28-18(41)10-16(39)15-9-26(54-37(52)13-5-23(46)32(50)24(47)6-13)34(55-36(15)28)11-1-19(42)30(48)20(43)2-11/h1-8,10,26,29,33-35,38-51H,9H2

InChI Key

JSBXKZFDEDBAQA-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

Substituents

B-type proanthocyanidin
Bi- and polyflavonoid skeleton
Proanthocyanidin
Catechin gallate
Epigallocatechin
Catechin
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
Flavan
Galloyl ester
Gallic acid or derivatives
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
1-benzopyran
Benzoate ester
Chromane
Benzopyran
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Secondary alcohol
Oxacycle
Ether
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037648)
Cell membrane (HMDB: HMDB0037648)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037648)

Source

Exogenous

Exogenous (HMDB: HMDB0037648)

Food

Food (HMDB: HMDB0037648)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0037648)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037648)

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	0.16 g/L	ALOGPS
logP	3.07	ALOGPS
logP	4.09	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.98	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	327.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	186.23 m³·mol⁻¹	ChemAxon
Polarizability	71.78 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]+	254.877	30932474
DeepCCS	[M-H]-	253.18	30932474
DeepCCS	[M-2H]-	287.214	30932474
DeepCCS	[M+Na]+	261.034	30932474
AllCCS	[M+H]+	264.3	32859911
AllCCS	[M+H-H2O]+	263.7	32859911
AllCCS	[M+NH4]+	264.8	32859911
AllCCS	[M+Na]+	264.9	32859911
AllCCS	[M-H]-	259.9	32859911
AllCCS	[M+Na-2H]-	263.2	32859911
AllCCS	[M+HCOO]-	266.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.74 minutes	32390414
Predicted by Siyang on May 30, 2022	12.8795 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.59 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	172.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1231.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	127.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	93.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	97.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	103.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	761.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	445.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1119.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	711.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	288.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1395.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	218.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	311.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	593.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	671.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	755.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Galloylprodelphinidin B2	OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1	9206.3	Standard polar	33892256
3'-Galloylprodelphinidin B2	OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1	6183.5	Standard non polar	33892256
3'-Galloylprodelphinidin B2	OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1	7798.6	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 - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_11) - 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 - 3'-Galloylprodelphinidin B2 10V, Positive-QTOF	splash10-01ox-0300941600-95b24efb12b90bcfd50c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 20V, Positive-QTOF	splash10-0pdr-0883922000-930534b55617f125770e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 40V, Positive-QTOF	splash10-0pb9-0590001000-8bdf8a02c1e0241d626c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 10V, Negative-QTOF	splash10-03di-0200102900-d49a9c6c950df827c014	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 20V, Negative-QTOF	splash10-014i-0915303300-47ea5b43cc6f319ce584	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 40V, Negative-QTOF	splash10-004i-0901000000-076d744c940076ae599f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 10V, Negative-QTOF	splash10-08fr-0101221900-0eacf7a59f5e8f623564	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 20V, Negative-QTOF	splash10-0j6u-0900011500-42cbf0c27ba174f42ee2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 40V, Negative-QTOF	splash10-004i-1910036600-b45ff1435b59be38e031	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 10V, Positive-QTOF	splash10-03dv-0000353900-ec58fa3275832b9f4311	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 20V, Positive-QTOF	splash10-08g3-0533561900-79612262fd913b4a8ea6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 40V, Positive-QTOF	splash10-0j4r-0500908500-35d78f7bc12705d73ced	2021-09-22	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

FDB018851

KNApSAcK ID

C00009237

Chemspider ID

20019472

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14520967

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.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

3'-Galloylprodelphinidin B2 → Prodelphinidin B	details
3,3'-Digalloylprodelphinidin B2 → 3'-Galloylprodelphinidin B2	details

Showing metabocard for 3'-Galloylprodelphinidin B2 (HMDB0037648)

MOL for HMDB0037648 (3'-Galloylprodelphinidin B2)

3D MOL for HMDB0037648 (3'-Galloylprodelphinidin B2)

3D SDF for HMDB0037648 (3'-Galloylprodelphinidin B2)

3D-SDF for HMDB0037648 (3'-Galloylprodelphinidin B2)

PDB for HMDB0037648 (3'-Galloylprodelphinidin B2)

3D PDB for HMDB0037648 (3'-Galloylprodelphinidin B2)

SMILES for HMDB0037648 (3'-Galloylprodelphinidin B2)

INCHI for HMDB0037648 (3'-Galloylprodelphinidin B2)

Structure for HMDB0037648 (3'-Galloylprodelphinidin B2)

3D Structure for HMDB0037648 (3'-Galloylprodelphinidin B2)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions