Mrv0541 02241218372D          

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M  END
> <DATABASE_ID>
FDB019362

> <DATABASE_NAME>
foodb

> <SMILES>
OCC(O)C(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)C(O)C=O.OCC1OC(O)C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C12H20O12/c13-1-2-8(5(16)6(17)11(21)22-2)23-12-7(18)3(14)4(15)9(24-12)10(19)20;13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h2-9,11-18,21H,1H2,(H,19,20);1,3-10,12,14-20H,2H2,(H,21,22)

> <INCHI_KEY>
PNVVVLIPTFYMOJ-UHFFFAOYSA-N

> <FORMULA>
C24H40O24

> <MOLECULAR_WEIGHT>
712.56

> <EXACT_MASS>
712.190952208

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
31.69316077204573

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxane-2-carboxylic acid; 3,4,5-trihydroxy-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
-4.383100325666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.256431706351648

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2684693024911535

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686501787389438

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
68.2041

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxane-2-carboxylic acid; 3,4,5-trihydroxy-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019362

> <GENERIC_NAME>
4-O-alpha-D-Glucopyranuronosyl-D-galactose

$$$$