Mrv0541 02241209352D          

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M  END
> <DATABASE_ID>
CHEM030910

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C2O[C@@H]([C@H](O)CC2=C1O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O11/c22-6-14-17(28)18(29)19(30)21(32-14)15-11(25)5-13-8(16(15)27)4-12(26)20(31-13)7-1-2-9(23)10(24)3-7/h1-3,5,12,14,17-30H,4,6H2/t12-,14-,17-,18+,19-,20-,21?/m1/s1

> <INCHI_KEY>
PWMSPKVTJLJDDS-NOCOPWLTSA-N

> <FORMULA>
C21H24O11

> <MOLECULAR_WEIGHT>
452.4087

> <EXACT_MASS>
452.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
44.847449352552374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.9622138896666665

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.38099296581375

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.781192058058062

> <JCHEM_PKA_STRONGEST_BASIC>
-3.292320040483612

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
107.11799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-C-glucopyranosylepicatechin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epicatechin 6-C-glucoside

> <CAS>
103215-49-2

$$$$