Mrv0541 05061311592D          

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   -2.9808   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0408    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033763

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H20O14/c29-11-5-15(30)14-8-21(42-28(40)10-3-16(31)23(35)17(32)4-10)26(41-20(14)6-11)13-7-19(34)25(37)22-12(13)1-9(27(38)39)2-18(33)24(22)36/h1-7,21,26,29-32,34-35,37H,8H2,(H,33,36)(H,38,39)

> <INCHI_KEY>
RQTWDINIJYBFNS-UHFFFAOYSA-N

> <FORMULA>
C28H20O14

> <MOLECULAR_WEIGHT>
580.45

> <EXACT_MASS>
580.085305348

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
54.763858129046156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[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]annulene-8-carboxylic acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
3.6889897719999993

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.737213136442807

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9567415070140757

> <JCHEM_PKA_STRONGEST_BASIC>
-3.833999131392974

> <JCHEM_POLAR_SURFACE_AREA>
251.73999999999995

> <JCHEM_REFRACTIVITY>
142.81060000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-1,2,8-trihydroxy-9-oxobenzo[7]annulene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epitheaflavic acid 3'-gallate

> <CAS>
34218-97-8

$$$$