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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

enzymes (3) Show 3 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:35 UTC

Update Date

2022-03-07 02:53:30 UTC

HMDB ID

HMDB0032905

Secondary Accession Numbers

HMDB32905

Metabolite Identification

Common Name

Neotheaflavin 3-gallate

Description

Neotheaflavin 3-gallate belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Neotheaflavin 3-gallate is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), green tea, and black tea. Neotheaflavin 3-gallate has also been detected, but not quantified in, several different foods, such as german camomiles (Matricaria recutita), herbal tea, peppermints (Mentha X piperita), and red tea. This could make neotheaflavin 3-gallate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Neotheaflavin 3-gallate.

Structure

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


  Mrv0541 02241210482D          

 52 58  0  0  0  0            999 V2000
   -4.2585    0.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    0.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112   -0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -1.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059   -2.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -3.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710   -2.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998   -2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168    2.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    2.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088    1.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0432    3.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3730    1.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2105    3.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3255   -1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -2.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0838    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1079    2.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    1.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0742   -0.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    0.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    3.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
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 12 13  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 41 48  1  0  0  0  0
 42 43  2  0  0  0  0
 42 47  1  0  0  0  0
 42 50  1  0  0  0  0
 43 44  1  0  0  0  0
 43 51  1  0  0  0  0
 44 45  2  0  0  0  0
 44 52  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END

HMDB0032905
     RDKit          3D
Neotheaflavin 3-gallate
 80 86  0  0  0  0  0  0  0  0999 V2000
    3.4057    2.6289    1.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    1.5908    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    1.2117    0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    1.8989   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    2.7538   -1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    2.0674   -2.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640    2.5279   -4.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122    3.6142   -3.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    1.8886   -5.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758    0.7983   -5.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    0.1214   -6.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    0.3414   -4.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    0.9920   -3.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8629    1.1005   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -0.0365    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5961   -2.3381    2.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -2.7885    3.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9904    1.7281    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2517    2.2493    1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 75  1  0
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 47 77  1  0
 49 78  1  0
 51 79  1  0
 52 80  1  0
M  END


  Mrv0541 02241210482D          

 52 58  0  0  0  0            999 V2000
   -4.2585    0.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5869    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    1.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    2.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    3.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    3.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -1.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255   -1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -2.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5987    0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -0.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    1.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    2.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    1.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -0.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    0.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    3.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 30 31  2  0  0  0  0
 30 36  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 41 48  1  0  0  0  0
 42 43  2  0  0  0  0
 42 47  1  0  0  0  0
 42 50  1  0  0  0  0
 43 44  1  0  0  0  0
 43 51  1  0  0  0  0
 44 45  2  0  0  0  0
 44 52  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032905

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)

> <INCHI_KEY>
KMJPKUVSXFVQGZ-UHFFFAOYSA-N

> <FORMULA>
C36H28O16

> <MOLECULAR_WEIGHT>
716.5979

> <EXACT_MASS>
716.137734848

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
68.93330365077612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
4.412867626333333

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.425540011618818

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.723329958929746

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5471138921472773

> <JCHEM_POLAR_SURFACE_AREA>
284.35999999999996

> <JCHEM_REFRACTIVITY>
180.03209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032905
     RDKit          3D
Neotheaflavin 3-gallate
 80 86  0  0  0  0  0  0  0  0999 V2000
    3.4057    2.6289    1.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    1.5908    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    1.2117    0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    1.8989   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    2.7538   -1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    2.0674   -2.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640    2.5279   -4.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122    3.6142   -3.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    1.8886   -5.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758    0.7983   -5.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    0.1214   -6.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    0.3414   -4.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    0.9920   -3.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687    0.5490   -2.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629    1.1005   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -0.0365    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.9128    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -1.8823    1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -2.4842    1.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -2.3381    2.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -2.7885    3.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481   -2.3180    1.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -3.4660    2.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791   -4.4388    2.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -3.5834    1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -4.7533    2.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -2.5932    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -1.4174    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408   -0.3341   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051    0.1050    1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5214    0.6840    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904    1.7281    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2517    2.2493    1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7688    3.3090    2.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0431    1.7256    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6086    0.6862   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3354    0.1020   -1.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3600    0.2051   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8030   -0.9638   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -0.9353   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834   -0.2387   -2.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -1.3227    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -0.1544    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    0.8265    1.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -0.4009    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213   -1.1073    1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6675   -2.3576    1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0706   -0.6011    2.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1724   -1.2891    3.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6945    0.6351    3.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4429    1.1818    4.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    1.3614    2.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    2.7071    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    3.1723   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.6282   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    4.1419   -3.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    2.1883   -6.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    0.4174   -7.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -0.5108   -4.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    1.7787   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -0.8722   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -3.2183    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -4.6589    3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -5.4796    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577   -2.7176    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    0.5503   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650    2.1233    2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6132    4.2620    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0292    2.1185    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2530    0.3411   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3207   -0.8769   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140   -1.9115   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535   -1.9970   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103    0.7360   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.6770    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968   -0.8312    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276   -2.7666    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158   -2.1991    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2466    0.6965    4.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561    2.3350    3.1682 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  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
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 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
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 39 40  1  0
 40 41  1  0
 28 42  2  0
 42 43  1  0
  2 44  1  0
 44 45  2  0
 45 46  1  0
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 46 48  2  0
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 48 50  1  0
 50 51  1  0
 50 52  2  0
 15  4  1  0
 43 16  2  0
 52 44  1  0
 13  6  1  0
 42 22  1  0
 40 29  1  0
 38 31  1  0
  4 53  1  0
  5 54  1  0
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 11 58  1  0
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 15 60  1  0
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 47 77  1  0
 49 78  1  0
 51 79  1  0
 52 80  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      -7.949   0.942   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.893   0.045   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.674  -1.425   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.757  -2.596   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.336  -2.499   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.491  -3.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.197  -5.140   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.355  -6.445   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -9.093  -4.094   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.466  -3.932   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.757  -5.168   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.245   4.631   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.893   3.876   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.736   2.362   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.526   1.607   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.336   0.068   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.491  -1.234   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.681   6.293   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.526   4.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.167   4.025   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.167   2.514   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.962   1.759   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.452   1.910   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.696   3.269   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.452   4.479   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.393   5.684   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.962   4.932   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.114   6.445   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.985  -2.771   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.474  -3.074   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.873  -4.433   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.362  -4.736   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.241  -6.093   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.696  -3.526   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.092  -2.015   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.421  -1.864   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.025  -0.353   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.118   0.852   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.393   0.700   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.848  -0.805   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.721   2.213   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.623   2.272   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.276   3.773   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.801   4.228   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.679   3.174   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.026   1.674   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.495   1.224   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.525   1.327   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.872  -0.176   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.093   1.823   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.399   4.826   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.455   5.728   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    4    9   11                                                  
CONECT   11    7   10                                                       
CONECT   12   13                                                            
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16    2   15   17                                                  
CONECT   17    5   16                                                       
CONECT   18   19                                                            
CONECT   19   13   18   20                                                  
CONECT   20   19   21   27                                                  
CONECT   21   15   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   39                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   20   25   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   30   35   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   23   38   40                                                  
CONECT   40   35   39                                                       
CONECT   41   38   48                                                       
CONECT   42   43   47   50                                                  
CONECT   43   42   44   51                                                  
CONECT   44   43   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   42   46                                                       
CONECT   48   41   46   49                                                  
CONECT   49   48                                                            
CONECT   50   42                                                            
CONECT   51   43                                                            
CONECT   52   44                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

COMPND    HMDB0032905
HETATM    1  O1  UNL     1       3.406   2.629   1.778  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.780   1.591   1.196  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.122   1.212   0.060  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.049   1.899  -0.499  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.514   2.754  -1.694  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.469   2.067  -2.975  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.264   2.528  -4.010  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.112   3.614  -3.865  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.217   1.889  -5.233  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.376   0.798  -5.401  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.298   0.121  -6.629  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.588   0.341  -4.375  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.637   0.992  -3.132  1.00  0.00           C  
HETATM   14  O5  UNL     1       0.869   0.549  -2.123  1.00  0.00           O  
HETATM   15  C10 UNL     1       0.863   1.100  -0.813  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.551  -0.036   0.069  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.597  -0.913   0.327  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.656  -1.882   1.303  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.870  -2.484   1.533  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.596  -2.338   2.104  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.853  -2.788   3.221  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.748  -2.318   1.715  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.381  -3.466   2.081  1.00  0.00           C  
HETATM   24  O8  UNL     1      -0.779  -4.439   2.793  1.00  0.00           O  
HETATM   25  C17 UNL     1      -2.715  -3.583   1.667  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.369  -4.753   2.037  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.330  -2.593   0.939  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.661  -1.417   0.576  1.00  0.00           C  
HETATM   29  C20 UNL     1      -3.441  -0.334  -0.101  1.00  0.00           C  
HETATM   30  O10 UNL     1      -4.305   0.105   1.001  1.00  0.00           O  
HETATM   31  C21 UNL     1      -5.521   0.684   0.869  1.00  0.00           C  
HETATM   32  C22 UNL     1      -5.990   1.728   1.648  1.00  0.00           C  
HETATM   33  C23 UNL     1      -7.252   2.249   1.427  1.00  0.00           C  
HETATM   34  O11 UNL     1      -7.769   3.309   2.199  1.00  0.00           O  
HETATM   35  C24 UNL     1      -8.043   1.726   0.427  1.00  0.00           C  
HETATM   36  C25 UNL     1      -7.609   0.686  -0.364  1.00  0.00           C  
HETATM   37  O12 UNL     1      -8.335   0.102  -1.386  1.00  0.00           O  
HETATM   38  C26 UNL     1      -6.360   0.205  -0.109  1.00  0.00           C  
HETATM   39  C27 UNL     1      -5.803  -0.964  -0.871  1.00  0.00           C  
HETATM   40  C28 UNL     1      -4.373  -0.935  -1.120  1.00  0.00           C  
HETATM   41  O13 UNL     1      -4.183  -0.239  -2.368  1.00  0.00           O  
HETATM   42  C29 UNL     1      -1.359  -1.323   0.989  1.00  0.00           C  
HETATM   43  C30 UNL     1      -0.786  -0.154   0.505  1.00  0.00           C  
HETATM   44  C31 UNL     1       4.884   0.826   1.722  1.00  0.00           C  
HETATM   45  C32 UNL     1       5.253  -0.401   1.225  1.00  0.00           C  
HETATM   46  C33 UNL     1       6.321  -1.107   1.722  1.00  0.00           C  
HETATM   47  O14 UNL     1       6.667  -2.358   1.200  1.00  0.00           O  
HETATM   48  C34 UNL     1       7.071  -0.601   2.750  1.00  0.00           C  
HETATM   49  O15 UNL     1       8.172  -1.289   3.289  1.00  0.00           O  
HETATM   50  C35 UNL     1       6.694   0.635   3.243  1.00  0.00           C  
HETATM   51  O16 UNL     1       7.443   1.182   4.293  1.00  0.00           O  
HETATM   52  C36 UNL     1       5.635   1.361   2.770  1.00  0.00           C  
HETATM   53  H1  UNL     1       1.773   2.707   0.250  1.00  0.00           H  
HETATM   54  H2  UNL     1       3.491   3.172  -1.404  1.00  0.00           H  
HETATM   55  H3  UNL     1       1.816   3.628  -1.768  1.00  0.00           H  
HETATM   56  H4  UNL     1       4.209   4.142  -3.020  1.00  0.00           H  
HETATM   57  H5  UNL     1       3.802   2.188  -6.080  1.00  0.00           H  
HETATM   58  H6  UNL     1       1.633   0.417  -7.310  1.00  0.00           H  
HETATM   59  H7  UNL     1       0.925  -0.511  -4.484  1.00  0.00           H  
HETATM   60  H8  UNL     1      -0.056   1.779  -0.826  1.00  0.00           H  
HETATM   61  H9  UNL     1       2.466  -0.872  -0.304  1.00  0.00           H  
HETATM   62  H10 UNL     1       2.966  -3.218   2.225  1.00  0.00           H  
HETATM   63  H11 UNL     1       0.052  -4.659   3.179  1.00  0.00           H  
HETATM   64  H12 UNL     1      -2.926  -5.480   2.570  1.00  0.00           H  
HETATM   65  H13 UNL     1      -4.358  -2.718   0.633  1.00  0.00           H  
HETATM   66  H14 UNL     1      -2.947   0.550  -0.403  1.00  0.00           H  
HETATM   67  H15 UNL     1      -5.365   2.123   2.424  1.00  0.00           H  
HETATM   68  H16 UNL     1      -7.613   4.262   1.899  1.00  0.00           H  
HETATM   69  H17 UNL     1      -9.029   2.119   0.238  1.00  0.00           H  
HETATM   70  H18 UNL     1      -9.253   0.341  -1.686  1.00  0.00           H  
HETATM   71  H19 UNL     1      -6.321  -0.877  -1.898  1.00  0.00           H  
HETATM   72  H20 UNL     1      -6.214  -1.912  -0.411  1.00  0.00           H  
HETATM   73  H21 UNL     1      -4.054  -1.997  -1.375  1.00  0.00           H  
HETATM   74  H22 UNL     1      -4.110   0.736  -2.159  1.00  0.00           H  
HETATM   75  H23 UNL     1      -1.446   0.677   0.457  1.00  0.00           H  
HETATM   76  H24 UNL     1       4.697  -0.831   0.415  1.00  0.00           H  
HETATM   77  H25 UNL     1       6.128  -2.767   0.459  1.00  0.00           H  
HETATM   78  H26 UNL     1       8.416  -2.199   2.901  1.00  0.00           H  
HETATM   79  H27 UNL     1       8.247   0.697   4.698  1.00  0.00           H  
HETATM   80  H28 UNL     1       5.356   2.335   3.168  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   44
CONECT    3    4
CONECT    4    5   15   53
CONECT    5    6   54   55
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   56
CONECT    9   10   10   57
CONECT   10   11   12
CONECT   11   58
CONECT   12   13   13   59
CONECT   13   14
CONECT   14   15
CONECT   15   16   60
CONECT   16   17   43   43
CONECT   17   18   18   61
CONECT   18   19   20
CONECT   19   62
CONECT   20   21   21   22
CONECT   22   23   23   42
CONECT   23   24   25
CONECT   24   63
CONECT   25   26   27   27
CONECT   26   64
CONECT   27   28   65
CONECT   28   29   42   42
CONECT   29   30   40   66
CONECT   30   31
CONECT   31   32   32   38
CONECT   32   33   67
CONECT   33   34   35   35
CONECT   34   68
CONECT   35   36   69
CONECT   36   37   38   38
CONECT   37   70
CONECT   38   39
CONECT   39   40   71   72
CONECT   40   41   73
CONECT   41   74
CONECT   42   43
CONECT   43   75
CONECT   44   45   45   52
CONECT   45   46   76
CONECT   46   47   48   48
CONECT   47   77
CONECT   48   49   50
CONECT   49   78
CONECT   50   51   52   52
CONECT   51   79
CONECT   52   80
END

HMDB0032905
     RDKit          3D
Neotheaflavin 3-gallate
 80 86  0  0  0  0  0  0  0  0999 V2000
    3.4057    2.6289    1.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    1.5908    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    1.2117    0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    1.8989   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    2.7538   -1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    2.0674   -2.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640    2.5279   -4.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122    3.6142   -3.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    1.8886   -5.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758    0.7983   -5.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    0.1214   -6.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    0.3414   -4.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    0.9920   -3.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687    0.5490   -2.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629    1.1005   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -0.0365    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.9128    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -1.8823    1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -2.4842    1.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -2.3381    2.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -2.7885    3.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481   -2.3180    1.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -3.4660    2.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791   -4.4388    2.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -3.5834    1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -4.7533    2.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -2.5932    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -1.4174    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408   -0.3341   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051    0.1050    1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5214    0.6840    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904    1.7281    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2517    2.2493    1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7688    3.3090    2.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0431    1.7256    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6086    0.6862   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3354    0.1020   -1.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3600    0.2051   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8030   -0.9638   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -0.9353   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834   -0.2387   -2.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -1.3227    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -0.1544    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    0.8265    1.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -0.4009    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213   -1.1073    1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6675   -2.3576    1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0706   -0.6011    2.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1724   -1.2891    3.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6945    0.6351    3.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4429    1.1818    4.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    1.3614    2.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    2.7071    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    3.1723   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.6282   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    4.1419   -3.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    2.1883   -6.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    0.4174   -7.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -0.5108   -4.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    1.7787   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -0.8722   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -3.2183    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -4.6589    3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -5.4796    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577   -2.7176    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    0.5503   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650    2.1233    2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6132    4.2620    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0292    2.1185    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2530    0.3411   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3207   -0.8769   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140   -1.9115   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535   -1.9970   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103    0.7360   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.6770    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968   -0.8312    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276   -2.7666    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158   -2.1991    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2466    0.6965    4.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561    2.3350    3.1682 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  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
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 28 42  2  0
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  2 44  1  0
 44 45  2  0
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 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 15  4  1  0
 43 16  2  0
 52 44  1  0
 13  6  1  0
 42 22  1  0
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 38 31  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  8 56  1  0
  9 57  1  0
 11 58  1  0
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 32 67  1  0
 34 68  1  0
 35 69  1  0
 37 70  1  0
 39 71  1  0
 39 72  1  0
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 47 77  1  0
 49 78  1  0
 51 79  1  0
 52 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Neotheaflavin 3-gallic acid	Generator
5,7-Dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	Generator
Theaflavin 3-gallic acid	Generator

Chemical Formula

C₃₆H₂₈O₁₆

Average Molecular Weight

716.5979

Monoisotopic Molecular Weight

716.137734848

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O

InChI Identifier

InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)

InChI Key

KMJPKUVSXFVQGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
Hydroxyflavonoid
Flavone
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Disaccharide
Chromone
O-glycosyl compound
C-glycosyl compound
Glycosyl compound
Methoxyphenol
1-benzopyran
Benzopyran
Methoxybenzene
Catechol
Phenoxy compound
Phenol ether
Styrene
Anisole
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Fatty acyl
Benzenoid
Pyran
Monocyclic benzene moiety
Oxane
Enoate ester
Vinylogous acid
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Dialkyl ether
Organic oxide
Carbonyl group
Organooxygen compound
Primary alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	3.02	ALOGPS
logP	4.41	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.72	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	284.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	180.03 m³·mol⁻¹	ChemAxon
Polarizability	68.93 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]+	262.202	31661259
DarkChem	[M-H]-	248.853	31661259
DeepCCS	[M+H]+	247.272	30932474
DeepCCS	[M-H]-	245.385	30932474
DeepCCS	[M-2H]-	279.077	30932474
DeepCCS	[M+Na]+	252.964	30932474
AllCCS	[M+H]+	258.4	32859911
AllCCS	[M+H-H2O]+	257.6	32859911
AllCCS	[M+NH4]+	259.1	32859911
AllCCS	[M+Na]+	259.3	32859911
AllCCS	[M-H]-	252.8	32859911
AllCCS	[M+Na-2H]-	255.6	32859911
AllCCS	[M+HCOO]-	258.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neotheaflavin 3-gallate	OC1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O	8711.4	Standard polar	33892256
Neotheaflavin 3-gallate	OC1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O	5682.0	Standard non polar	33892256
Neotheaflavin 3-gallate	OC1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O	7572.4	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 - Neotheaflavin 3-gallate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotheaflavin 3-gallate 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 - Neotheaflavin 3-gallate 10V, Positive-QTOF	splash10-0gbj-0900043500-5a17463bb31dbf5f0e40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotheaflavin 3-gallate 20V, Positive-QTOF	splash10-0f79-0900011000-29d7c416d91194f0d7b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotheaflavin 3-gallate 40V, Positive-QTOF	splash10-0fkj-1900001000-6fe8e52a430735e0de6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotheaflavin 3-gallate 10V, Negative-QTOF	splash10-014i-0500022900-7b7ea068c0d6cbc2b7b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotheaflavin 3-gallate 20V, Negative-QTOF	splash10-0170-0900154100-af84dbb4b18f6a060581	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotheaflavin 3-gallate 40V, Negative-QTOF	splash10-00or-0900001000-051e57b9b1a7f3d1daa4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotheaflavin 3-gallate 10V, Positive-QTOF	splash10-00kb-0000092600-d858231d4091fc4aafcc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotheaflavin 3-gallate 20V, Positive-QTOF	splash10-0002-0300092200-c0883463ffa261c16771	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotheaflavin 3-gallate 40V, Positive-QTOF	splash10-014r-1704095100-b25e396447df13f23116	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotheaflavin 3-gallate 10V, Negative-QTOF	splash10-014i-0200010900-0930372edc7adde2581c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotheaflavin 3-gallate 20V, Negative-QTOF	splash10-00p1-0900023100-2d788aabe3c926331f07	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotheaflavin 3-gallate 40V, Negative-QTOF	splash10-004i-0900004000-7ba7413415e19b69bd5c	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

FDB017085

KNApSAcK ID

C00009349

Chemspider ID

3846519

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4657307

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. 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

Neotheaflavin 3-gallate → (2-{8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-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

2. 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

Neotheaflavin 3-gallate → 6-[(2-{8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-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
Neotheaflavin 3-gallate → 6-[(2-{8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-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
Neotheaflavin 3-gallate → 3,4,5-trihydroxy-6-({5-hydroxy-2-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)oxane-2-carboxylic acid	details
Neotheaflavin 3-gallate → 3,4,5-trihydroxy-6-({7-hydroxy-2-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid	details
Neotheaflavin 3-gallate → 6-{5-[({5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Neotheaflavin 3-gallate → 6-{4-[({5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Neotheaflavin 3-gallate → 6-({8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-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
Neotheaflavin 3-gallate → 6-({8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-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
Neotheaflavin 3-gallate → 6-({8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-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

Enzyme Details

3. 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

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

Showing metabocard for Neotheaflavin 3-gallate (HMDB0032905)

MOL for HMDB0032905 (Neotheaflavin 3-gallate)

3D MOL for HMDB0032905 (Neotheaflavin 3-gallate)

3D SDF for HMDB0032905 (Neotheaflavin 3-gallate)

3D-SDF for HMDB0032905 (Neotheaflavin 3-gallate)

PDB for HMDB0032905 (Neotheaflavin 3-gallate)

3D PDB for HMDB0032905 (Neotheaflavin 3-gallate)

SMILES for HMDB0032905 (Neotheaflavin 3-gallate)

INCHI for HMDB0032905 (Neotheaflavin 3-gallate)

Structure for HMDB0032905 (Neotheaflavin 3-gallate)

3D Structure for HMDB0032905 (Neotheaflavin 3-gallate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions