Mrv0541 05061304522D          

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M  END
> <DATABASE_ID>
CHEM023452

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2C2=C(O)C=C(O)C3=C2OC(=C(O)C3=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c1-7-16(33)19(36)22(39)27(40-7)43-26-20(37)17(34)13(6-28)41-25(26)15-12(32)5-11(31)14-18(35)21(38)23(42-24(14)15)8-2-3-9(29)10(30)4-8/h2-5,7,13,16-17,19-20,22,25-34,36-39H,6H2,1H3

> <INCHI_KEY>
HYFIMZNIMKDHBU-UHFFFAOYSA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.5175

> <EXACT_MASS>
610.153384912

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
57.58957038913239

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-1.3249471199999998

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.344411502281524

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.008843158048169

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6559953896078463

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
140.85009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Quercetin 8-C-(2''-rhamnosylglucoside)

> <CAS>
182062-20-0

$$$$