Mrv1652304282202102D          

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M  END
> <DATABASE_ID>
NP0053539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(OC(C4=CC=C(O)C(O)=C4)=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C3=O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O18/c28-6-13-15(32)17(34)20(37)26(43-13)41-8-4-11(31)14-12(5-8)42-22(7-1-2-9(29)10(30)3-7)23(16(14)33)44-27-21(38)18(35)19(36)24(45-27)25(39)40/h1-5,13,15,17-21,24,26-32,34-38H,6H2,(H,39,40)/t13-,15-,17+,18+,19+,20-,21-,24+,26-,27-/m1/s1

> <INCHI_KEY>
FZJHCRDUXLHHKI-DGMRPHBWSA-N

> <FORMULA>
C27H28O18

> <MOLECULAR_WEIGHT>
640.503

> <EXACT_MASS>
640.127564062

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
58.86534499115556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-2.092628851333332

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.08381511058058

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6383615585652676

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986993890746

> <JCHEM_POLAR_SURFACE_AREA>
302.82

> <JCHEM_REFRACTIVITY>
141.28730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0053539

> <GENERIC_NAME>
Quercetin 3-glucuronide-7-glucoside

$$$$