Mrv0541 05061312282D          

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M  END
> <DATABASE_ID>
FDB021098

> <DATABASE_NAME>
foodb

> <SMILES>
CC(O)(CC(O)=O)CC(=O)OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O14/c1-27(38,8-18(32)33)9-19(34)39-10-17-22(35)23(36)24(37)26(41-17)21-14(30)6-13(29)20-15(31)7-16(40-25(20)21)11-2-4-12(28)5-3-11/h2-7,17,22-24,26,28-30,35-38H,8-10H2,1H3,(H,32,33)

> <INCHI_KEY>
FUKCNWJCRSRWIJ-UHFFFAOYSA-N

> <FORMULA>
C27H28O14

> <MOLECULAR_WEIGHT>
576.5028

> <EXACT_MASS>
576.147905604

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
55.41729162051378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
-0.13440188766666678

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.200384692667445

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.751609570145102

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083920901293686

> <JCHEM_POLAR_SURFACE_AREA>
240.73999999999992

> <JCHEM_REFRACTIVITY>
136.67769999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021098

> <GENERIC_NAME>
Vitexin 6''-(3-hydroxy-3-methylglutarate)

$$$$