Mrv0541 02241200322D          

 22 21  0  0  0  0            999 V2000
   17.2369  -11.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5224  -10.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5224   -9.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8065   -8.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8065   -7.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5210   -8.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0920   -7.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5210   -9.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0920   -6.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8079   -9.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2355   -9.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3776   -5.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0934   -9.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9500   -9.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3776   -4.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3789   -9.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6645   -9.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6631   -4.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3789   -8.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6645  -10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486   -4.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6631   -3.7281    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 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  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 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  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 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>
BMDB0010201

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16-17,19-20H,2,4-7,9,12-15H2,1H3,(H,21,22)/b10-3-,11-8-

> <INCHI_KEY>
RGRKFKRAFZJQMS-OOHFSOINSA-N

> <FORMULA>
C18H32O4

> <MOLECULAR_WEIGHT>
312.4443

> <EXACT_MASS>
312.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.30893835310912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z,15Z)-12,13-dihydroxyoctadeca-9,15-dienoic acid

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
3.9602546603333324

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.840482804477233

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9881672832936115

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1743022583472804

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
91.54979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z,15Z)-12,13-dihydroxyoctadeca-9,15-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010201

> <GENERIC_NAME>
12,13-DiHODE

$$$$