Mrv0541 02241209192D          

 32 34  0  0  0  0            999 V2000
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   -1.6599   -0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633    1.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6599    2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    3.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4022    3.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2524    0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    1.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   -1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6355   -2.8747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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 29 32  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030699

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C(COS(O)(=O)=O)OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C1O

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

> <INCHI_KEY>
WOXRJKNGYKAHCY-UPHRSURJSA-N

> <FORMULA>
C20H22O11S

> <MOLECULAR_WEIGHT>
470.447

> <EXACT_MASS>
470.088282236

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.41584416092337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.7109275397490373

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.10197935051096

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.06827413869616

> <JCHEM_PKA_STRONGEST_BASIC>
-3.650124788807651

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
109.59169999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
(E)-Resveratrol 3-(6''-sulfoglucoside)

> <SYNONYMS>
(Z)-Resveratrol 3-(6''-sulfoglucopyranoside)

$$$$