Untitled Document-3
  Mrv0541 02231219212D          

 19 19  0  0  0  0            999 V2000
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   -0.3572   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  8 19  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002091

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)CC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O8/c1-4(2)3-5(12)18-11-8(15)6(13)7(14)9(19-11)10(16)17/h4,6-9,11,13-15H,3H2,1-2H3,(H,16,17)/t6-,7-,8+,9-,11+/m0/s1

> <INCHI_KEY>
VOJAALAAOYUSCT-ZCLKDUABSA-N

> <FORMULA>
C11H18O8

> <MOLECULAR_WEIGHT>
278.2558

> <EXACT_MASS>
278.100167552

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.8854472053622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3-methylbutanoyl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-0.7390156613333335

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212697876087336

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5066592285481293

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868985920767434

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
58.718799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isovalerylglucuronide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002091

> <GENERIC_NAME>
Isovalerylglucuronide

> <SYNONYMS>
Isovaleryl-beta-D-glucuronide; Isovaleryl-beta-delta-glucuronide

$$$$