Mrv0541 02241200322D          

 22 21  0  0  0  0            999 V2000
   19.2909   -3.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7035   -3.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5785   -6.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9910   -7.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7534   -6.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8159   -7.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3409   -6.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2284   -6.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5160   -6.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0535   -6.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1034   -5.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4659   -6.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2784   -5.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0535   -5.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8660   -4.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2909   -4.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4659   -4.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0409   -4.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7035   -5.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0535   -3.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6284   -3.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6284   -5.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010208

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC(O)C(O)C\C=C/C\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h4,6,10,12,16-17,19-20H,2-3,5,7-9,11,13-15H2,1H3,(H,21,22)/b6-4-,12-10-

> <INCHI_KEY>
LKLLJYJTYPVCID-OHPMOLHNSA-N

> <FORMULA>
C18H32O4

> <MOLECULAR_WEIGHT>
312.4443

> <EXACT_MASS>
312.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.72291726950318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z,12Z)-15,16-dihydroxyoctadeca-9,12-dienoic acid

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
3.9602546603333324

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.878908014390312

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283345281

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1445740165921974

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
91.54979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z,12Z)-15,16-dihydroxyoctadeca-9,12-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010208

> <GENERIC_NAME>
15,16-DiHODE

$$$$