Mrv0541 05061310002D          

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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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    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM022698

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C(O)C(OC2=C(O)C=C(O)C3=C2OC(C2=CC(O)=C(O)C=C2)=C(OS(O)(=O)=O)C3=O)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O17S/c22-6-2-1-5(3-7(6)23)15-18(38-39(32,33)34)11(26)10-8(24)4-9(25)16(17(10)35-15)36-21-14(29)12(27)13(28)19(37-21)20(30)31/h1-4,12-14,19,21-25,27-29H,(H,30,31)(H,32,33,34)

> <INCHI_KEY>
HUZYIABAGFALTN-UHFFFAOYSA-N

> <FORMULA>
C21H18O17S

> <MOLECULAR_WEIGHT>
574.422

> <EXACT_MASS>
574.02646984

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
49.06983436843177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-(sulfooxy)-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-2.729228905778061

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.556128693758251

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5572570447860636

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9549855614829523

> <JCHEM_POLAR_SURFACE_AREA>
287.27000000000004

> <JCHEM_REFRACTIVITY>
120.84669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-(sulfooxy)chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gossypetin 8-glucuronide 3-sulfate

> <CAS>
81074-98-8

$$$$