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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5) Show 5 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:24 UTC

Update Date

2022-03-07 02:53:34 UTC

HMDB ID

HMDB0033038

Secondary Accession Numbers

HMDB33038

Metabolite Identification

Common Name

Theaflavate B

Description

Theaflavate B, also known as theaflavic acid b, belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Theaflavate B 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 theaflavate b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Theaflavate B.

Structure

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


  Mrv0541 05061306522D          

 51 57  0  0  0  0            999 V2000
    5.8184    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198    1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -2.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -2.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    2.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -3.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271   -2.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068    2.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752    2.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099   -3.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6415   -3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    3.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    3.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155   -0.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    0.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 13  1  1  0  0  0  0
 13  4  2  0  0  0  0
 14  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  2  0  0  0  0
 15  6  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
 18 10  2  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20  2  1  0  0  0  0
 21  8  1  0  0  0  0
 21 19  2  0  0  0  0
 22  4  1  0  0  0  0
 22 20  2  0  0  0  0
 23  5  2  0  0  0  0
 24 12  2  0  0  0  0
 24 23  1  0  0  0  0
 25  6  2  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 28 14  2  0  0  0  0
 29  9  2  0  0  0  0
 29 19  1  0  0  0  0
 30  7  1  0  0  0  0
 31 17  2  0  0  0  0
 32 25  1  0  0  0  0
 32 31  1  0  0  0  0
 33 26  2  0  0  0  0
 33 31  1  0  0  0  0
 34 13  1  0  0  0  0
 34 30  1  0  0  0  0
 35 18  1  0  0  0  0
 35 27  1  0  0  0  0
 36 15  1  0  0  0  0
 37 16  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 42 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 46 32  2  0  0  0  0
 47 33  1  0  0  0  0
 48 36  2  0  0  0  0
 49 28  1  0  0  0  0
 49 34  1  0  0  0  0
 50 29  1  0  0  0  0
 50 35  1  0  0  0  0
 51 30  1  0  0  0  0
 51 36  1  0  0  0  0
M  END

HMDB0033038
     RDKit          3D
Theaflavate B
 79 85  0  0  0  0  0  0  0  0999 V2000
   -0.5081    0.6286   -1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -0.3313   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499   -0.4093   -0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    0.3760   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -0.3955   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1247   -1.2338   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6700   -2.2798   -2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6512   -3.1169   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1681   -4.1378   -2.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0767   -2.9072   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0302   -3.6925    0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5267   -1.8564    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704   -1.0478    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0420   -0.0174    0.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675    0.9481    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    2.0204    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    2.5997    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513    3.6249    1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240    4.1151    2.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    5.1324    3.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798    3.5374    2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5820    4.0210    3.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8145    2.5323    1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -1.2037   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -2.2454    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -3.4362    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -4.2919    1.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803   -3.8243    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5960   -5.2467    0.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5504   -1.3011   -1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7537    3.6047    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8668    1.8323   -2.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    0.3204   -2.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030   -0.4410   -3.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666   -1.8383   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -0.9387   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8357    2.0646   -3.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4171   -0.2780   -4.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    0.0514   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 47 76  1  0
 48 77  1  0
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 51 79  1  0
M  END


  Mrv0541 05061306522D          

 51 57  0  0  0  0            999 V2000
    5.8184    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198    1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -2.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
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 51 30  1  0  0  0  0
 51 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033038

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(=O)OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O15/c37-16-8-21(39)19-11-27(45)35(50-29(19)9-16)18-10-26(44)33(47)31-17(18)3-15(6-25(43)32(31)46)36(48)51-30-7-14-5-23(41)24(42)12-28(14)49-34(30)13-1-2-20(38)22(40)4-13/h1-6,8-10,12,27,30,34-35,37-42,44-45,47H,7,11H2,(H,43,46)

> <INCHI_KEY>
SEDUYIBVUMLAFJ-UHFFFAOYSA-N

> <FORMULA>
C36H28O15

> <MOLECULAR_WEIGHT>
700.5985

> <EXACT_MASS>
700.142820226

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
69.18555009974837

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylate

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
4.797297361666667

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.827694381710717

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.877215578850575

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7890395301258293

> <JCHEM_POLAR_SURFACE_AREA>
264.12999999999994

> <JCHEM_REFRACTIVITY>
177.5534000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1,2,8-trihydroxy-9-oxo-4-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulene-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033038
     RDKit          3D
Theaflavate B
 79 85  0  0  0  0  0  0  0  0999 V2000
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   -2.2499   -0.4093   -0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    0.3760   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -0.3955   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1247   -1.2338   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6700   -2.2798   -2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6512   -3.1169   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1681   -4.1378   -2.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0767   -2.9072   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0302   -3.6925    0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0227    3.5512   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6273    4.1353   -2.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8668    1.8323   -2.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 79  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      10.861   1.389   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.424   2.823   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.308   1.333   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.378   2.364   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.088  -4.574   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.478   3.063   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.690  -1.937   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.104  -5.407   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.438  -3.097   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.563   2.293   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.563  -2.327   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.133  -4.115   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.338   1.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.650  -3.141   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.809   1.675   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.438  -4.637   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.104   2.293   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.230   1.523   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.230  -3.097   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.463   4.027   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.230  -4.637   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.941   3.797   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.048  -5.778   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.571  -5.549   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.809   4.450   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.563   3.833   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.563  -0.787   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.173  -2.911   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.104  -2.327   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.253  -0.503   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.104   3.833   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.308   4.793   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.230   4.603   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.776  -0.274   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.230  -0.017   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.770   0.471   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.772  -5.407   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      11.026   5.461   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.563  -5.407   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.980   5.001   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.485  -7.212   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.531  -6.753   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.770   5.654   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.897   4.603   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.897  -0.017   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.965   6.294   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.230   6.143   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.207  -0.962   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.736  -1.478   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.104  -0.787   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.293   0.701   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1   20                                                       
CONECT    3   15   17                                                       
CONECT    4   13   22                                                       
CONECT    5   14   23                                                       
CONECT    6   15   25                                                       
CONECT    7   14   30                                                       
CONECT    8   16   21                                                       
CONECT    9   16   29                                                       
CONECT   10   18   26                                                       
CONECT   11   19   27                                                       
CONECT   12   24   28                                                       
CONECT   13    1    4   34                                                  
CONECT   14    5    7   28                                                  
CONECT   15    3    6   36                                                  
CONECT   16    8    9   37                                                  
CONECT   17    3   18   31                                                  
CONECT   18   10   17   35                                                  
CONECT   19   11   21   29                                                  
CONECT   20    2   22   38                                                  
CONECT   21    8   19   39                                                  
CONECT   22    4   20   40                                                  
CONECT   23    5   24   41                                                  
CONECT   24   12   23   42                                                  
CONECT   25    6   32   43                                                  
CONECT   26   10   33   44                                                  
CONECT   27   11   35   45                                                  
CONECT   28   12   14   49                                                  
CONECT   29    9   19   50                                                  
CONECT   30    7   34   51                                                  
CONECT   31   17   32   33                                                  
CONECT   32   25   31   46                                                  
CONECT   33   26   31   47                                                  
CONECT   34   13   30   49                                                  
CONECT   35   18   27   50                                                  
CONECT   36   15   48   51                                                  
CONECT   37   16                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   32                                                            
CONECT   47   33                                                            
CONECT   48   36                                                            
CONECT   49   28   34                                                       
CONECT   50   29   35                                                       
CONECT   51   30   36                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

COMPND    HMDB0033038
HETATM    1  O1  UNL     1      -0.508   0.629  -1.288  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.910  -0.331  -0.547  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.250  -0.409  -0.370  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.278   0.376  -0.856  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.092  -0.395  -1.919  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.125  -1.234  -1.266  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.670  -2.280  -2.003  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.651  -3.117  -1.440  1.00  0.00           C  
HETATM    9  O3  UNL     1      -7.168  -4.138  -2.189  1.00  0.00           O  
HETATM   10  C7  UNL     1      -7.077  -2.907  -0.159  1.00  0.00           C  
HETATM   11  O4  UNL     1      -8.030  -3.692   0.440  1.00  0.00           O  
HETATM   12  C8  UNL     1      -6.527  -1.856   0.577  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.570  -1.048   0.015  1.00  0.00           C  
HETATM   14  O5  UNL     1      -5.042  -0.017   0.763  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.268   0.948   0.068  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.856   2.020   0.971  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.614   2.600   1.066  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.351   3.625   1.969  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.324   4.115   2.815  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.023   5.132   3.695  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.580   3.537   2.728  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.582   4.021   3.578  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.814   2.532   1.835  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.105  -1.204  -0.001  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.387  -2.245   0.769  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.209  -3.436   1.136  1.00  0.00           C  
HETATM   27  O8  UNL     1      -0.595  -4.292   1.872  1.00  0.00           O  
HETATM   28  C20 UNL     1       1.480  -3.824   0.843  1.00  0.00           C  
HETATM   29  O9  UNL     1       1.772  -4.968   1.261  1.00  0.00           O  
HETATM   30  C21 UNL     1       2.476  -3.151   0.163  1.00  0.00           C  
HETATM   31  C22 UNL     1       3.574  -3.948   0.021  1.00  0.00           C  
HETATM   32  O10 UNL     1       3.596  -5.247   0.520  1.00  0.00           O  
HETATM   33  C23 UNL     1       4.668  -3.436  -0.632  1.00  0.00           C  
HETATM   34  O11 UNL     1       5.790  -4.262  -0.772  1.00  0.00           O  
HETATM   35  C24 UNL     1       4.641  -2.158  -1.120  1.00  0.00           C  
HETATM   36  C25 UNL     1       3.550  -1.301  -1.003  1.00  0.00           C  
HETATM   37  C26 UNL     1       3.616   0.068  -1.548  1.00  0.00           C  
HETATM   38  O12 UNL     1       3.777   0.887  -0.384  1.00  0.00           O  
HETATM   39  C27 UNL     1       4.610   1.952  -0.238  1.00  0.00           C  
HETATM   40  C28 UNL     1       4.912   2.528   0.976  1.00  0.00           C  
HETATM   41  C29 UNL     1       5.754   3.605   1.102  1.00  0.00           C  
HETATM   42  O13 UNL     1       6.057   4.188   2.347  1.00  0.00           O  
HETATM   43  C30 UNL     1       6.321   4.129  -0.038  1.00  0.00           C  
HETATM   44  C31 UNL     1       6.023   3.551  -1.285  1.00  0.00           C  
HETATM   45  O14 UNL     1       6.627   4.135  -2.373  1.00  0.00           O  
HETATM   46  C32 UNL     1       5.185   2.483  -1.382  1.00  0.00           C  
HETATM   47  C33 UNL     1       4.867   1.832  -2.667  1.00  0.00           C  
HETATM   48  C34 UNL     1       4.873   0.320  -2.341  1.00  0.00           C  
HETATM   49  O15 UNL     1       5.103  -0.441  -3.430  1.00  0.00           O  
HETATM   50  C35 UNL     1       2.467  -1.838  -0.346  1.00  0.00           C  
HETATM   51  C36 UNL     1       1.426  -0.939  -0.281  1.00  0.00           C  
HETATM   52  H1  UNL     1      -2.832   1.194  -1.450  1.00  0.00           H  
HETATM   53  H2  UNL     1      -4.606   0.299  -2.603  1.00  0.00           H  
HETATM   54  H3  UNL     1      -3.349  -0.962  -2.502  1.00  0.00           H  
HETATM   55  H4  UNL     1      -5.346  -2.462  -3.016  1.00  0.00           H  
HETATM   56  H5  UNL     1      -7.859  -4.764  -1.853  1.00  0.00           H  
HETATM   57  H6  UNL     1      -8.479  -4.467  -0.005  1.00  0.00           H  
HETATM   58  H7  UNL     1      -6.858  -1.681   1.600  1.00  0.00           H  
HETATM   59  H8  UNL     1      -5.054   1.434  -0.612  1.00  0.00           H  
HETATM   60  H9  UNL     1      -1.857   2.222   0.402  1.00  0.00           H  
HETATM   61  H10 UNL     1      -1.365   4.064   2.023  1.00  0.00           H  
HETATM   62  H11 UNL     1      -3.636   5.573   4.347  1.00  0.00           H  
HETATM   63  H12 UNL     1      -5.469   4.747   4.243  1.00  0.00           H  
HETATM   64  H13 UNL     1      -5.820   2.101   1.795  1.00  0.00           H  
HETATM   65  H14 UNL     1      -1.369  -2.112   1.133  1.00  0.00           H  
HETATM   66  H15 UNL     1      -1.544  -4.036   2.109  1.00  0.00           H  
HETATM   67  H16 UNL     1       4.421  -5.814   0.401  1.00  0.00           H  
HETATM   68  H17 UNL     1       6.581  -3.870  -1.254  1.00  0.00           H  
HETATM   69  H18 UNL     1       5.531  -1.814  -1.621  1.00  0.00           H  
HETATM   70  H19 UNL     1       2.727   0.502  -1.985  1.00  0.00           H  
HETATM   71  H20 UNL     1       4.463   2.110   1.882  1.00  0.00           H  
HETATM   72  H21 UNL     1       6.855   3.828   2.856  1.00  0.00           H  
HETATM   73  H22 UNL     1       6.991   4.981   0.018  1.00  0.00           H  
HETATM   74  H23 UNL     1       6.453   3.776  -3.290  1.00  0.00           H  
HETATM   75  H24 UNL     1       5.570   2.016  -3.482  1.00  0.00           H  
HETATM   76  H25 UNL     1       3.836   2.065  -3.013  1.00  0.00           H  
HETATM   77  H26 UNL     1       5.720   0.196  -1.632  1.00  0.00           H  
HETATM   78  H27 UNL     1       4.417  -0.278  -4.124  1.00  0.00           H  
HETATM   79  H28 UNL     1       1.692   0.051  -0.468  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24
CONECT    3    4
CONECT    4    5   15   52
CONECT    5    6   53   54
CONECT    6    7    7   13
CONECT    7    8   55
CONECT    8    9   10   10
CONECT    9   56
CONECT   10   11   12
CONECT   11   57
CONECT   12   13   13   58
CONECT   13   14
CONECT   14   15
CONECT   15   16   59
CONECT   16   17   17   23
CONECT   17   18   60
CONECT   18   19   19   61
CONECT   19   20   21
CONECT   20   62
CONECT   21   22   23   23
CONECT   22   63
CONECT   23   64
CONECT   24   25   51   51
CONECT   25   26   26   65
CONECT   26   27   28
CONECT   27   66
CONECT   28   29   29   30
CONECT   30   31   31   50
CONECT   31   32   33
CONECT   32   67
CONECT   33   34   35   35
CONECT   34   68
CONECT   35   36   69
CONECT   36   37   50   50
CONECT   37   38   48   70
CONECT   38   39
CONECT   39   40   40   46
CONECT   40   41   71
CONECT   41   42   43   43
CONECT   42   72
CONECT   43   44   73
CONECT   44   45   46   46
CONECT   45   74
CONECT   46   47
CONECT   47   48   75   76
CONECT   48   49   77
CONECT   49   78
CONECT   50   51
CONECT   51   79
END

HMDB0033038
     RDKit          3D
Theaflavate B
 79 85  0  0  0  0  0  0  0  0999 V2000
   -0.5081    0.6286   -1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -0.3313   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499   -0.4093   -0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    0.3760   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -0.3955   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1247   -1.2338   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6700   -2.2798   -2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6512   -3.1169   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1681   -4.1378   -2.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0767   -2.9072   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0302   -3.6925    0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5267   -1.8564    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704   -1.0478    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0420   -0.0174    0.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675    0.9481    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    2.0204    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    2.5997    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513    3.6249    1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240    4.1151    2.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    5.1324    3.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798    3.5374    2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5820    4.0210    3.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8145    2.5323    1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -1.2037   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -2.2454    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -3.4362    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -4.2919    1.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803   -3.8243    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -4.9677    1.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -3.1511    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -3.9481    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -5.2467    0.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684   -3.4359   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905   -4.2623   -0.7718 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409   -2.1577   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.3011   -1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156    0.0681   -1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    0.8866   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    1.9518   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117    2.5285    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    3.6047    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    4.1882    2.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213    4.1294   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227    3.5512   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6273    4.1353   -2.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1846    2.4832   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    1.8323   -2.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    0.3204   -2.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030   -0.4410   -3.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666   -1.8383   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -0.9387   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    1.1939   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057    0.2989   -2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -0.9619   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456   -2.4617   -3.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8588   -4.7637   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4792   -4.4666   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8584   -1.6807    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538    1.4343   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    2.2217    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645    4.0639    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360    5.5731    4.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693    4.7467    4.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197    2.1015    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -2.1117    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441   -4.0355    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -5.8142    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810   -3.8704   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313   -1.8136   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    0.5015   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    2.1100    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8552    3.8279    2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910    4.9810    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530    3.7761   -3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5698    2.0158   -3.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    2.0646   -3.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    0.1958   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171   -0.2780   -4.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    0.0514   -0.4677 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
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
  2 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 36 50  2  0
 50 51  1  0
 15  4  1  0
 23 16  1  0
 51 24  2  0
 13  6  1  0
 50 30  1  0
 48 37  1  0
 46 39  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  7 55  1  0
  9 56  1  0
 11 57  1  0
 12 58  1  0
 15 59  1  0
 17 60  1  0
 18 61  1  0
 20 62  1  0
 22 63  1  0
 23 64  1  0
 25 65  1  0
 27 66  1  0
 32 67  1  0
 34 68  1  0
 35 69  1  0
 37 70  1  0
 40 71  1  0
 42 72  1  0
 43 73  1  0
 45 74  1  0
 47 75  1  0
 47 76  1  0
 48 77  1  0
 49 78  1  0
 51 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Theaflavic acid b	Generator
2-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylic acid	HMDB

Chemical Formula

C₃₆H₂₈O₁₅

Average Molecular Weight

700.5985

Monoisotopic Molecular Weight

700.142820226

IUPAC Name

2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylate

Traditional Name

2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1,2,8-trihydroxy-9-oxo-4-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulene-6-carboxylate

CAS Registry Number

Not Available

SMILES

OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(=O)OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(O)=C2

InChI Identifier

InChI=1S/C36H28O15/c37-16-8-21(39)19-11-27(45)35(50-29(19)9-16)18-10-26(44)33(47)31-17(18)3-15(6-25(43)32(31)46)36(48)51-30-7-14-5-23(41)24(42)12-28(14)49-34(30)13-1-2-20(38)22(40)4-13/h1-6,8-10,12,27,30,34-35,37-42,44-45,47H,7,11H2,(H,43,46)

InChI Key

SEDUYIBVUMLAFJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
6-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromane
Benzopyran
1-benzopyran
Tropolone
Tropone
Catechol
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Ether
Organoheterocyclic compound
Carboxylic acid derivative
Alcohol
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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: HMDB0033038)
Cell membrane (HMDB: HMDB0033038)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033038)

Source

Exogenous

Exogenous (HMDB: HMDB0033038)

Food

Food (HMDB: HMDB0033038)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0033038)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033038)

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	0.052 g/L	ALOGPS
logP	3.18	ALOGPS
logP	4.8	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.88	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	264.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	177.55 m³·mol⁻¹	ChemAxon
Polarizability	69.19 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	254.864	31661259
DarkChem	[M-H]-	251.716	31661259
DeepCCS	[M+H]+	244.567	30932474
DeepCCS	[M-H]-	242.729	30932474
DeepCCS	[M-2H]-	276.3	30932474
DeepCCS	[M+Na]+	250.173	30932474
AllCCS	[M+H]+	250.7	32859911
AllCCS	[M+H-H2O]+	250.0	32859911
AllCCS	[M+NH4]+	251.3	32859911
AllCCS	[M+Na]+	251.5	32859911
AllCCS	[M-H]-	240.8	32859911
AllCCS	[M+Na-2H]-	242.9	32859911
AllCCS	[M+HCOO]-	245.3	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.	4.2 minutes	32390414
Predicted by Siyang on May 30, 2022	11.9012 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.1 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	75.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2254.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	135.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	123.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	118.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	134.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	713.6 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	531.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	830.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	756.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	455.8 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	1662.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	281.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	361.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	369.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	454.2 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	347.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Theaflavate B	OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(=O)OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(O)=C2	8553.3	Standard polar	33892256
Theaflavate B	OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(=O)OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(O)=C2	5766.6	Standard non polar	33892256
Theaflavate B	OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(=O)OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(O)=C2	7293.2	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 - Theaflavate B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavate B GC-MS (TMS_2_15) - 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 - Theaflavate B 10V, Positive-QTOF	splash10-000i-0910101200-e51097bce015352a546d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate B 20V, Positive-QTOF	splash10-000i-0910000000-4a0a116750eb600cbbb0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate B 40V, Positive-QTOF	splash10-00dr-2900000000-95e1bacb7246b6fd6c89	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate B 10V, Negative-QTOF	splash10-0002-0210219000-c267f04082bfa0c78e0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate B 20V, Negative-QTOF	splash10-000i-0731569000-c5b626c64f1d4f984c33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate B 40V, Negative-QTOF	splash10-004i-0900100000-1a6bb1b8325d7ade9637	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate B 10V, Positive-QTOF	splash10-0uk9-0070122900-9437f3450b0487c19ea0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate B 20V, Positive-QTOF	splash10-0h90-0590585500-458ca13960b4b9a8c9d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate B 40V, Positive-QTOF	splash10-0111-0960054000-70552bc5dd7f3e4fc7dd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate B 10V, Negative-QTOF	splash10-0002-0000009000-746bbed7defd43151599	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate B 20V, Negative-QTOF	splash10-005a-0200119000-00acc31d84d9774ff387	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavate B 40V, Negative-QTOF	splash10-004i-0421119000-5c693c9df38c57d1afa2	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

FDB011031

KNApSAcK ID

C00041209

Chemspider ID

35013527

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751365

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. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

Theaflavate B → 6,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylate	details

Enzyme Details

2. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Theaflavate B → {2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid	details

Enzyme Details

3. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Theaflavate B → 6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carbonyloxy]-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Theaflavate B → 6-{[2-(3,4-dihydroxyphenyl)-6-hydroxy-3-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carbonyloxy]-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Theaflavate B → 6-(4-{6,7-dihydroxy-3-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carbonyloxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Theaflavate B → 6-(5-{6,7-dihydroxy-3-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carbonyloxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Theaflavate B → 6-{[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4-dihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Theaflavate B → 6-{[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,6-dihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Theaflavate B → 6-{[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-4,6-dihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Theaflavate B → 6-({2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Theaflavate B → 6-({2-[8-({[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl]-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

4. 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

Theaflavate B → Theaflavic acid	details
Theaflavate B → 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,6,7-triol	details
Theaflavate A → Theaflavate B	details

Enzyme Details

5. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Theaflavate B → (5-{6,7-dihydroxy-3-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carbonyloxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid	details

Showing metabocard for Theaflavate B (HMDB0033038)

MOL for HMDB0033038 (Theaflavate B)

3D MOL for HMDB0033038 (Theaflavate B)

3D SDF for HMDB0033038 (Theaflavate B)

3D-SDF for HMDB0033038 (Theaflavate B)

PDB for HMDB0033038 (Theaflavate B)

3D PDB for HMDB0033038 (Theaflavate B)

SMILES for HMDB0033038 (Theaflavate B)

INCHI for HMDB0033038 (Theaflavate B)

Structure for HMDB0033038 (Theaflavate B)

3D Structure for HMDB0033038 (Theaflavate B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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