Mrv0541 02231220292D          

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M  END
> <DATABASE_ID>
BMDB0005786

> <DATABASE_NAME>
bmdb

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC3=C(C(O)=C(O)C(=C3)[C@H]3OC4=C(C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=CC(O)=C4)C(=O)C(O)=C1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O16/c37-15-6-20(39)17-10-25(44)34(50-26(17)8-15)13-1-12-2-19(30(45)33(48)29(12)32(47)24(43)3-13)35-28(11-18-21(40)7-16(38)9-27(18)51-35)52-36(49)14-4-22(41)31(46)23(42)5-14/h1-9,25,28,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t25-,28-,34-,35-/m1/s1

> <INCHI_KEY>
AATSUYYYTHJRJO-RZYARBFNSA-N

> <FORMULA>
C36H28O16

> <MOLECULAR_WEIGHT>
716.5979

> <EXACT_MASS>
716.137734848

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
69.12877548237805

> <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-2-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
4.412867626333333

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.412284539795575

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.63069699915673

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4879391180890407

> <JCHEM_POLAR_SURFACE_AREA>
284.35999999999996

> <JCHEM_REFRACTIVITY>
180.0321

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
theaflavin-3-gallate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005786

> <GENERIC_NAME>
Theaflavin-3-gallate

> <SYNONYMS>
Epitheaflavin monogallate; TF2B; Theaflavin monogallate b; Theaflavin-3-gallate

$$$$