Mrv0541 05061306232D          

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M  END
> <DATABASE_ID>
CHEM026915

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)\C=C\C=C(/C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O13/c1-8(4-3-5-9(2)22)18(29)33-20-17(28)15(26)13(24)11(32-20)7-30-19-16(27)14(25)12(23)10(6-21)31-19/h3-5,10-17,19-21,23-28H,6-7H2,1-2H3/b5-3+,8-4+

> <INCHI_KEY>
YFKTUCLAEHYWLL-MSLMYCKWSA-N

> <FORMULA>
C20H30O13

> <MOLECULAR_WEIGHT>
478.4444

> <EXACT_MASS>
478.168641046

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.344772208010774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-2.594093051666667

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.426167444537722

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.903052216469359

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996

> <JCHEM_REFRACTIVITY>
107.67829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gentiobiosyl 2-methyl-6-oxo-2E,4E-heptadienoate

$$$$