Mrv1652310111919002D          

 21 20  0  0  0  0            999 V2000
 9997.8938 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6086 9998.4816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.3238 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0375 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7532 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5780 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2938 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0094 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.7230 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.4387 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1543 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6086 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1787 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4639 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7491 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0342 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3192 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6044 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8896 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1727 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8896 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004670

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C=C/[C@@H](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+/t17-/m1/s1

> <INCHI_KEY>
NPDSHTNEKLQQIJ-UINYOVNOSA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.4449

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.228152858699026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S,10E,12Z)-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>
90.0343

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-dimorphecolic

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004670

> <GENERIC_NAME>
Alpha-dimorphecolic

> <SYNONYMS>
(10E,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoate; (10E,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoate; (9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid; 9(S)-HODE; 9S-hydroxy-10E,12Z-octadecadienoate; 9S-hydroxy-10E,12Z-octadecadienoic acid; Alpha-dimorphecolic; [S-(E,Z)]-9-hydroxy-10,12-Octadecadienoate; [S-(E,Z)]-9-hydroxy-10,12-Octadecadienoic acid

$$$$