Mrv1652304202019522D          

 21 20  0  0  0  0            999 V2000
10009.876910007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.161410007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.445910007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.621510007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.906810007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.192010007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.477310007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.762610007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.047910007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.333110007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.618310007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.903710007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.186910007.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.903710008.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.590410007.4857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10011.305810007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.021410007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.734810007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.450310007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.165810007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.590410006.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  6  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
M  END
> <DATABASE_ID>
BMDB0004667

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1

> <INCHI_KEY>
HNICUWMFWZBIFP-IRQZEAMPSA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.4449

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.261982452500305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.191065727333333

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.795677909269454

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9881674023842

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759706009659333

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.0343

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-hydroxyoctadecadienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004667

> <GENERIC_NAME>
13S-hydroxyoctadecadienoic acid

> <SYNONYMS>
(13S)-Hydroxyoctadecadienoate; (13S)-Hydroxyoctadecadienoic acid; 13-HODE; 13-Hydroxyoctadecadienoate; 13-Hydroxyoctadecadienoic acid

$$$$