Mrv1652308071918032D          

 21 20  0  0  0  0            999 V2000
   18.4275  -20.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7124  -19.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9978  -20.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2831  -19.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5680  -20.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8534  -19.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1466  -19.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1387  -20.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612  -20.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4319  -20.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4236  -19.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5763  -19.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7169  -19.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7090  -20.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2909  -20.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022  -20.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -19.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2876  -19.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -19.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875  -19.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5725  -20.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010223

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C\C=C\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-SIGMCMEVSA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.4449

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.97573719314828

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10E,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>
dimorphecolic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010223

> <GENERIC_NAME>
9-HODE

$$$$