Mrv0541 02241218302D          

 30 32  0  0  0  0            999 V2000
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   -3.7198   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2815   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7104    1.7090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7104    2.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033773

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=CC(\C=C\C3=CC=CC=C3)=C2C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c22-10-15-17(24)18(25)19(26)21(30-15)29-14-9-13(23)8-12(16(14)20(27)28)7-6-11-4-2-1-3-5-11/h1-9,15,17-19,21-26H,10H2,(H,27,28)/b7-6+/t15-,17-,18+,19-,21-/m1/s1

> <INCHI_KEY>
GQIUCJBQLDCVPS-BNVRZUOOSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.394

> <EXACT_MASS>
418.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.878054054468755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2-[(E)-2-phenylethenyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.0954710226666668

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.61893597851528

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.689816709342057

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346311434

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
104.87519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2-[(E)-2-phenylethenyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gaylussacin

> <CAS>
38232-08-5

$$$$