Mrv0541 05061310512D          

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    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>
CHEM022702

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3OC3OC(C(O)C(O)C3O)C(O)=O)C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O19/c28-5-11-13(33)15(35)18(38)26(42-11)45-23-14(34)12-9(31)4-10(32)21(22(12)43-20(23)6-1-2-7(29)8(30)3-6)44-27-19(39)16(36)17(37)24(46-27)25(40)41/h1-4,11,13,15-19,24,26-33,35-39H,5H2,(H,40,41)

> <INCHI_KEY>
YGWFDAMCHDILHX-UHFFFAOYSA-N

> <FORMULA>
C27H28O19

> <MOLECULAR_WEIGHT>
656.4998

> <EXACT_MASS>
656.122478714

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
59.33150463858388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-2.3961941729999996

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.819799295081708

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5571496761396855

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9542529853567645

> <JCHEM_POLAR_SURFACE_AREA>
323.05000000000007

> <JCHEM_REFRACTIVITY>
143.2682

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.87e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gossypetin 8-glucuronide 3-glucoside

> <CAS>
135010-45-6

$$$$