Mrv0541 05061309332D          

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M  END
> <DATABASE_ID>
FDB016064

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(OS(O)(=O)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O11S/c21-10-16-17(24)19(31-32(26,27)28)18(25)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/b2-1-

> <INCHI_KEY>
GRCHJRYXBWXDQI-UPHRSURJSA-N

> <FORMULA>
C20H22O11S

> <MOLECULAR_WEIGHT>
470.447

> <EXACT_MASS>
470.088282236

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.563152812404326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,5-dihydroxy-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxan-4-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.7198511449288773

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.10200338885618

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.08179961491049

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811412265837527

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
109.59169999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,5-dihydroxy-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxan-4-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016064

> <GENERIC_NAME>
(Z)-Resveratrol 3-(3''-sulfoglucoside)

$$$$