Np mrd loader

Showing NP-Card for Theaflavin 3'-gallate (NP0047899)

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Record Information
Version2.0
Created at2022-03-17 20:47:46 UTC
Updated at2022-03-17 20:47:46 UTC
NP-MRD IDNP0047899
Secondary Accession NumbersNone
Natural Product Identification
Common NameTheaflavin 3'-gallate
Description Theaflavin 3'-gallate is found in Camellia sinensis and Matricaria chamomilla.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047899 (Theaflavin 3'-gallate)


  Mrv1652305221920212D          

 56 62  0  0  1  0            999 V2000
    1.2365    0.7139    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
   -3.6953   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    0.8158    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   -2.8967    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
    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
    2.7682   -1.1605    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
    2.0408    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155   -0.7916    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
    3.5840   -1.0375    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
    4.0984   -1.6826    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
   -4.4098   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    1.2283    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
    2.2538   -0.5155    0.0000 C   0  0  2  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   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4217    0.0000 C   0  0  2  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
   -4.4098    0.8158    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
    2.5552    0.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1230   -0.0092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2664   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313   -0.6687    0.0000 O   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
    3.7969   -2.4505    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
   -5.1243   -0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    2.0533    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
    1.4380   -0.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    1.2283    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
   -2.2664   -1.2467    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
    0.5915   -0.4217    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
    1.7394    0.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    0.4033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.0204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    0.4033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  2  0  0  0  0
 15  8  1  0  0  0  0
 16  1  1  0  0  0  0
 17  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20  5  1  0  0  0  0
 20 18  2  0  0  0  0
 21  6  1  0  0  0  0
 21 19  2  0  0  0  0
 22  3  1  0  0  0  0
 23  4  2  0  0  0  0
 24  2  2  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27  7  2  0  0  0  0
 27 18  1  0  0  0  0
 28  8  2  0  0  0  0
 28 19  1  0  0  0  0
 29 11  1  0  0  0  0
 30 16  2  0  0  0  0
 31 22  2  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 32 30  1  0  0  0  0
 33 25  2  0  0  0  0
 33 30  1  0  0  0  0
 34 12  1  1  0  0  0
 34 26  1  0  0  0  0
 35 17  1  1  0  0  0
 35 29  1  0  0  0  0
 36 13  1  0  0  0  0
 37 14  1  0  0  0  0
 38 15  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 24  1  0  0  0  0
 44 25  1  0  0  0  0
 26 45  1  1  0  0  0
 46 31  1  0  0  0  0
 47 32  2  0  0  0  0
 48 33  1  0  0  0  0
 49 36  2  0  0  0  0
 50 27  1  0  0  0  0
 50 34  1  0  0  0  0
 51 28  1  0  0  0  0
 51 35  1  0  0  0  0
 29 52  1  1  0  0  0
 52 36  1  0  0  0  0
 26 53  1  6  0  0  0
 29 54  1  6  0  0  0
 34 55  1  6  0  0  0
 35 56  1  6  0  0  0
M  END
Download

3D MOL for NP0047899 (Theaflavin 3'-gallate)

Download
3D SDF for NP0047899 (Theaflavin 3'-gallate)

  Mrv1652305221920212D          

 56 62  0  0  1  0            999 V2000
    1.2365    0.7139    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
   -3.6953   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    0.8158    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   -2.8967    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
    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
    2.7682   -1.1605    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
    2.0408    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155   -0.7916    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
    3.5840   -1.0375    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
    4.0984   -1.6826    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
   -4.4098   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    1.2283    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
    2.2538   -0.5155    0.0000 C   0  0  2  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   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4217    0.0000 C   0  0  2  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
   -4.4098    0.8158    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
    2.5552    0.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1230   -0.0092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2664   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313   -0.6687    0.0000 O   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
    3.7969   -2.4505    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
   -5.1243   -0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    2.0533    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
    1.4380   -0.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    1.2283    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
   -2.2664   -1.2467    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
    0.5915   -0.4217    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
    1.7394    0.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    0.4033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.0204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    0.4033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
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 14  7  1  0  0  0  0
 15  6  2  0  0  0  0
 15  8  1  0  0  0  0
 16  1  1  0  0  0  0
 17  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20  5  1  0  0  0  0
 20 18  2  0  0  0  0
 21  6  1  0  0  0  0
 21 19  2  0  0  0  0
 22  3  1  0  0  0  0
 23  4  2  0  0  0  0
 24  2  2  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27  7  2  0  0  0  0
 27 18  1  0  0  0  0
 28  8  2  0  0  0  0
 28 19  1  0  0  0  0
 29 11  1  0  0  0  0
 30 16  2  0  0  0  0
 31 22  2  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 32 30  1  0  0  0  0
 33 25  2  0  0  0  0
 33 30  1  0  0  0  0
 34 12  1  1  0  0  0
 34 26  1  0  0  0  0
 35 17  1  1  0  0  0
 35 29  1  0  0  0  0
 36 13  1  0  0  0  0
 37 14  1  0  0  0  0
 38 15  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 24  1  0  0  0  0
 44 25  1  0  0  0  0
 26 45  1  1  0  0  0
 46 31  1  0  0  0  0
 47 32  2  0  0  0  0
 48 33  1  0  0  0  0
 49 36  2  0  0  0  0
 50 27  1  0  0  0  0
 50 34  1  0  0  0  0
 51 28  1  0  0  0  0
 51 35  1  0  0  0  0
 29 52  1  1  0  0  0
 52 36  1  0  0  0  0
 26 53  1  6  0  0  0
 29 54  1  6  0  0  0
 34 55  1  6  0  0  0
 35 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0047899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC2=C(C(O)=C(O)C=C2[C@@]2([H])OC3=CC(O)=CC(O)=C3C[C@@]2([H])OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)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)/t26-,29-,34-,35-/m1/s1

> <INCHI_KEY>
GPLOTACQBREROW-WQLSNUALSA-N

> <FORMULA>
C36H28O16

> <MOLECULAR_WEIGHT>
716.5979

> <EXACT_MASS>
716.137734848

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
69.86918615905326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
4.412867626333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.213256113440789

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.577411085529821

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5208530005404617

> <JCHEM_POLAR_SURFACE_AREA>
284.35999999999996

> <JCHEM_REFRACTIVITY>
180.03209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047899 (Theaflavin 3'-gallate)
Download
PDB for NP0047899 (Theaflavin 3'-gallate)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       2.308   1.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.478   3.063   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.898  -0.787   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.564   1.523   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.173  -2.911   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.104  -5.407   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.776  -0.274   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.438  -3.097   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.563   2.293   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.167  -2.166   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       3.810   1.675   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.564  -0.017   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.736  -1.478   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.438  -4.637   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.104   2.293   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.230   1.523   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.690  -1.937   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       7.650  -3.141   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      -8.232  -0.017   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.898   2.293   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.810   4.450   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.563   3.833   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.207  -0.962   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.253  -0.503   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.104  -2.327   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.563  -0.787   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.104   3.833   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.232   1.523   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       4.770   0.471   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      -4.231  -0.787   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.258  -1.248   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.772  -5.407   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.088  -4.574   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.563  -5.407   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.565  -0.787   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.898   3.833   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       2.684  -1.192   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.565   2.293   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.965   6.294   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.230   6.143   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.231  -2.327   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.293   0.701   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.104  -0.787   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.897  -0.017   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0       3.247   0.242   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.563   0.753   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.332   1.905   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.104   0.753   0.000  0.00  0.00           H+0
CONECT    1   12   16                                                       
CONECT    2   12   24                                                       
CONECT    3   13   22                                                       
CONECT    4   13   23                                                       
CONECT    5   14   20                                                       
CONECT    6   15   21                                                       
CONECT    7   14   27                                                       
CONECT    8   15   28                                                       
CONECT    9   17   25                                                       
CONECT   10   18   26                                                       
CONECT   11   19   29                                                       
CONECT   12    1    2   34                                                  
CONECT   13    3    4   36                                                  
CONECT   14    5    7   37                                                  
CONECT   15    6    8   38                                                  
CONECT   16    1   17   30                                                  
CONECT   17    9   16   35                                                  
CONECT   18   10   20   27                                                  
CONECT   19   11   21   28                                                  
CONECT   20    5   18   39                                                  
CONECT   21    6   19   40                                                  
CONECT   22    3   31   41                                                  
CONECT   23    4   31   42                                                  
CONECT   24    2   32   43                                                  
CONECT   25    9   33   44                                                  
CONECT   26   10   34   45   53                                             
CONECT   27    7   18   50                                                  
CONECT   28    8   19   51                                                  
CONECT   29   11   35   52   54                                             
CONECT   30   16   32   33                                                  
CONECT   31   22   23   46                                                  
CONECT   32   24   30   47                                                  
CONECT   33   25   30   48                                                  
CONECT   34   12   26   50   55                                             
CONECT   35   17   29   51   56                                             
CONECT   36   13   49   52                                                  
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   36                                                            
CONECT   50   27   34                                                       
CONECT   51   28   35                                                       
CONECT   52   29   36                                                       
CONECT   53   26                                                            
CONECT   54   29                                                            
CONECT   55   34                                                            
CONECT   56   35                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

Download
3D PDB for NP0047899 (Theaflavin 3'-gallate)
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SMILES for NP0047899 (Theaflavin 3'-gallate)
[H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC2=C(C(O)=C(O)C=C2[C@@]2([H])OC3=CC(O)=CC(O)=C3C[C@@]2([H])OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1
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INCHI for NP0047899 (Theaflavin 3'-gallate)
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)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)/t26-,29-,34-,35-/m1/s1
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View in JSmol
Synonyms
ValueSource
Theaflavin 3'-gallic acidGenerator
Chemical FormulaC36H28O16
Average Mass716.5979 Da
Monoisotopic Mass716.13773 Da
IUPAC Name(2R,3R)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-1-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Traditional Name(2R,3R)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
CAS Registry Number28543-07-9
SMILES
[H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC2=C(C(O)=C(O)C=C2[C@@]2([H])OC3=CC(O)=CC(O)=C3C[C@@]2([H])OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1
InChI Identifier
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)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)/t26-,29-,34-,35-/m1/s1
InChI KeyGPLOTACQBREROW-WQLSNUALSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Camellia sinensisPlant
Matricaria chamomillaLOTUS Database
Matricaria recutitaFooDB
Mentha x piperitaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavans  
Direct ParentCatechin gallates  
Alternative Parents
Substituents
  • Catechin gallate
    • 

  • 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
    • 

  • Benzopyran
    • 

  • Chromane
    • 

  • Benzoate ester
    • 

  • 1-benzopyran
    • 

  • Tropolone
    • 

  • Pyrogallol derivative
    • 

  • Benzoic acid or derivatives
    • 

  • Benzenetriol
    • 

  • Tropone
    • 

  • Benzoyl
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Secondary alcohol
    • 

  • Cyclic ketone
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP3.03ALOGPS
logP4.41ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)7.58ChemAxon
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
Polarizability69.87 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012512  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound467321  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available