Mrv1652305221920062D          

 25 24  0  0  0  0            999 V2000
   -3.1959    3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    3.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552    3.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    2.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    4.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653    3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    4.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851    3.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658    3.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856    2.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    1.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    3.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    1.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    1.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
 22  6  1  0  0  0  0
 23  8  1  0  0  0  0
 24 11  1  0  0  0  0
 25 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003060

> <DATABASE_NAME>
foodb

> <SMILES>
[H]\C(CCCCC)=C(\[H])/C(/[H])=C(/[H])C(O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11-

> <INCHI_KEY>
NPDSHTNEKLQQIJ-SQKGQWCESA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.4449

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.28752803788943

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10Z,12E)-9-hydroxyoctadeca-10,12-dienoic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.191065727333333

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.795677864657474

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676745528848431

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759708475080179

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.03429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10Z,12E)-9-hydroxyoctadeca-10,12-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003060

> <GENERIC_NAME>
alpha-Dimorphecolic acid

$$$$