Mrv0541 10181215142D          

 22 22  0  0  1  0            999 V2000
    5.9216   -9.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2303   -6.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590   -8.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072   -7.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4929   -6.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4447   -7.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4155  -10.5368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1528  -10.1668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7264  -10.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2011   -9.3433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9383   -8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1338   -7.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7747   -9.2595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3672  -11.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8419  -10.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9891  -10.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6274   -9.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9866   -8.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8711   -7.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5120   -8.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0855   -8.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785   -5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  6  0  0  0
  7  8  1  0  0  0  0
  8 15  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  1  0  0  0
 10 20  1  0  0  0  0
 10 11  1  6  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 12 21  1  0  0  0  0
 13 21  1  6  0  0  0
 13 20  1  0  0  0  0
 22  2  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00064

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O8/c1-3-5-7(6-4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h7-11,14-17H,3-6H2,1-2H3,(H,18,19)/t8-,9-,10+,11-,14-/m0/s1

> <INCHI_KEY>
XXKSYIHWRBBHIC-JVWRJRKNSA-N

> <FORMULA>
C14H24O8

> <MOLECULAR_WEIGHT>
320.3356

> <EXACT_MASS>
320.147117744

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997504774058209

> <JCHEM_AVERAGE_POLARIZABILITY>
32.517595287137155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.8506575156666667

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21268719667727

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4090017108579356

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868986916885462

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
72.5477

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00064

> <NAME>
Valproic acid β-O-glucuronide

> <CAS_NUMBER>
60113-83-9

> <UNII>
SB05J7266C

$$$$