Mrv0541 02241221102D          

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M  END
> <DATABASE_ID>
FDB017823

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)O[C@@H]2C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

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

> <INCHI_KEY>
RFPZGZUMXXMVEL-UBSYNHCDSA-N

> <FORMULA>
C27H28O18

> <MOLECULAR_WEIGHT>
640.5004

> <EXACT_MASS>
640.127564092

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
58.71381262724848

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-1.5953964036666657

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.434071477809595

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.834690453858513

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9477055162128467

> <JCHEM_POLAR_SURFACE_AREA>
302.82

> <JCHEM_REFRACTIVITY>
141.55620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017823

> <GENERIC_NAME>
Quercetin 3-[glucosyl-(1->?)-glucuronide]

$$$$