Mrv0541 05061311472D          

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M  END
> <DATABASE_ID>
FDB020103

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O19/c1-11-23(38)26(41)29(44)32(48-11)47-10-21-25(40)28(43)31(53-33-30(45)27(42)24(39)12(2)49-33)34(52-21)50-14-7-16(36)22-17(37)9-19(51-20(22)8-14)13-4-5-18(46-3)15(35)6-13/h4-8,11-12,19,21,23-36,38-45H,9-10H2,1-3H3

> <INCHI_KEY>
LMWHBZYEUQWDBE-UHFFFAOYSA-N

> <FORMULA>
C34H44O19

> <MOLECULAR_WEIGHT>
756.7018

> <EXACT_MASS>
756.247679226

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
75.38692794272748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-1.0384826666666658

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.112743351507092

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.51301309973191

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648982847935031

> <JCHEM_POLAR_SURFACE_AREA>
293.21000000000004

> <JCHEM_REFRACTIVITY>
171.63660000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020103

> <GENERIC_NAME>
Hesperetin 7-(2,6-dirhamnosylglucoside)

$$$$