Mrv0541 05061309592D          

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    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM031207

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC(O)=C(O)C=C2)=C(OS(O)(=O)=O)C3=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O16S/c22-5-11-13(27)15(29)16(30)21(34-11)36-18-10(26)4-9(25)12-14(28)20(37-38(31,32)33)17(35-19(12)18)6-1-2-7(23)8(24)3-6/h1-4,11,13,15-16,21-27,29-30H,5H2,(H,31,32,33)

> <INCHI_KEY>
DMAOYRIREVHKFQ-UHFFFAOYSA-N

> <FORMULA>
C21H20O16S

> <MOLECULAR_WEIGHT>
560.439

> <EXACT_MASS>
560.047205282

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
49.54170400986164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-3.048297565016554

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.8038604596027215

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5572508971009933

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395386296187

> <JCHEM_POLAR_SURFACE_AREA>
270.2

> <JCHEM_REFRACTIVITY>
120.97929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gossypetin 8-glucoside 3-sulfate

$$$$