Mrv0541 05061305542D          

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M  END
> <DATABASE_ID>
HMDB0031367

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC(C)(CCC1OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O11/c1-5-20(4)7-6-12(19(2,3)32-20)31-17-15(25)14(24)13(23)11(30-17)8-28-18-16(26)21(27,9-22)10-29-18/h5,11-18,22-27H,1,6-10H2,2-4H3

> <INCHI_KEY>
AINNVCLTLJOODL-UHFFFAOYSA-N

> <FORMULA>
C21H36O11

> <MOLECULAR_WEIGHT>
464.5039

> <EXACT_MASS>
464.225761994

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.28547883827528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-1.378577491333333

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.31814832203954

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.704980744413382

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
167.52999999999997

> <JCHEM_REFRACTIVITY>
108.1276

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0031367

> <GENERIC_NAME>
Linalool oxide D 3-[apiosyl-(1->6)-glucoside]

$$$$