Mrv0541 02271201282D          

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   -4.2729   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7005    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM041654

> <DATABASE_NAME>
chemdb

> <SMILES>
O[C@H]1[C@H](OC2=CC=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1

> <INCHI_KEY>
CDEBVTGYVFHDMA-OTPOQTMVSA-N

> <FORMULA>
C20H20O9

> <MOLECULAR_WEIGHT>
404.3674

> <EXACT_MASS>
404.110732238

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.90208296826491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.4545973309999998

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.15697770036344

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2601843077403645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761383319

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
99.46729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
trans-Resveratrol 4'-O-glucuronide

$$$$