Mrv0541 02271201272D          

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M  END
> <DATABASE_ID>
CHEM041542

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=C(C=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O13/c1-32-19-11(25)2-7(18-12(26)6-9-10(24)4-8(23)5-13(9)33-18)3-14(19)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-5,12,15-18,20,22-29H,6H2,1H3,(H,30,31)/t12-,15+,16+,17-,18-,20+,22-/m1/s1

> <INCHI_KEY>
DAQFRQALPPBZDR-QVHNSLLPSA-N

> <FORMULA>
C22H24O13

> <MOLECULAR_WEIGHT>
496.4182

> <EXACT_MASS>
496.121690854

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
47.3200564824227

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-0.31035780566666654

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.26582369622198

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.937938510137721

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279857849124

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
112.47470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4'-Methylepigallocatechin 3'-glucuronide

$$$$