Np mrd loader

Showing NP-Card for Theaflavin 3-gallate (NP0048941)

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Record Information
Version2.0
Created at2022-03-17 21:04:36 UTC
Updated at2022-03-17 21:04:36 UTC
NP-MRD IDNP0048941
Secondary Accession NumbersNone
Natural Product Identification
Common NameTheaflavin 3-gallate
DescriptionNeotheaflavin 3-gallate 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. Neotheaflavin 3-gallate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Neotheaflavin 3-gallate is found, on average, in the highest concentration within tea. Neotheaflavin 3-gallate has also been detected, but not quantified in, german camomiles and peppermints. Theaflavin 3-gallate is found in Camellia sinensis . This could make neotheaflavin 3-gallate a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048941 (Theaflavin 3-gallate)


  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
   -2.8587    0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059   -0.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0432    3.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606    2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324    2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324    1.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -0.1293   -3.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -1.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 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
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 42 50  1  0  0  0  0
 43 44  1  0  0  0  0
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 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
Download

3D MOL for NP0048941 (Theaflavin 3-gallate)

Download
3D SDF for NP0048941 (Theaflavin 3-gallate)

  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
   -2.8587    0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059   -0.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0432    3.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606    2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324    2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324    1.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -0.1293   -3.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -1.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -0.9985    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
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  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
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  9 10  1  0  0  0  0
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 13 19  2  0  0  0  0
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 15 16  1  0  0  0  0
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 16 17  1  0  0  0  0
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 32 34  2  0  0  0  0
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 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
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 42 50  1  0  0  0  0
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 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>
NP0048941

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

Download
3D-SDF for NP0048941 (Theaflavin 3-gallate)
Download
PDB for NP0048941 (Theaflavin 3-gallate)
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

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3D PDB for NP0048941 (Theaflavin 3-gallate)
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SMILES for NP0048941 (Theaflavin 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
Download
INCHI for NP0048941 (Theaflavin 3-gallate)
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)
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View in JSmol
Synonyms
ValueSource
Neotheaflavin 3-gallic acidGenerator
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 acidGenerator
Theaflavin 3-gallic acidGenerator
Chemical FormulaC36H28O16
Average Mass716.5979 Da
Monoisotopic Mass716.13773 Da
IUPAC Name5,7-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 Name5,7-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 Number30462-34-1
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 KeyKMJPKUVSXFVQGZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Camellia sinensisPlant
Matricaria recutitaFooDB
Mentha x piperitaFooDB
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.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavans  
Direct ParentCatechins  
Alternative Parents
Substituents
  • Catechin
    • 

  • 3'-hydroxyflavonoid
    • 

  • 3-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Galloyl ester
    • 

  • Gallic acid or derivatives
    • 

  • P-hydroxybenzoic acid alkyl ester
    • 

  • M-hydroxybenzoic acid ester
    • 

  • P-hydroxybenzoic acid ester
    • 

  • Benzoate ester
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Benzenetriol
    • 

  • Benzoic acid or derivatives
    • 

  • Tropolone
    • 

  • Pyrogallol derivative
    • 

  • Tropone
    • 

  • Benzoyl
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Secondary alcohol
    • 

  • Cyclic ketone
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.02ALOGPS
logP4.41ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)7.72ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area284.36 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity180.03 m³·mol⁻¹ChemAxon
Polarizability68.93 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032905  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017085  
KNApSAcK IDC00009349  
Chemspider ID3846519  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4657307  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available