Mrv0541 05061312382D          

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M  END
> <DATABASE_ID>
CHEM034501

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C(O)C(OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H24O16/c31-13-9-18(36)21-19(10-13)43-25(12-3-5-15(33)17(35)8-12)26(22(21)38)45-30-28(24(40)23(39)27(46-30)29(41)42)44-20(37)6-2-11-1-4-14(32)16(34)7-11/h1-10,23-24,27-28,30-36,39-40H,(H,41,42)/b6-2+

> <INCHI_KEY>
OWFPENLVOZPLQP-QHHAFSJGSA-N

> <FORMULA>
C30H24O16

> <MOLECULAR_WEIGHT>
640.502

> <EXACT_MASS>
640.10643472

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
60.028118988428766

> <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-4H-chromen-3-yl]oxy}-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.602199316666667

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.433317957643248

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7335821524469592

> <JCHEM_PKA_STRONGEST_BASIC>
-5.196081204934921

> <JCHEM_POLAR_SURFACE_AREA>
270.2

> <JCHEM_REFRACTIVITY>
152.67240000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Quercetin 3-(2-caffeoylglucuronoside)

$$$$