Mrv0541 02241200322D          

 21 20  0  0  0  0            999 V2000
    6.4362   -9.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612   -9.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737   -9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7362   -6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9112   -6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987   -9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987   -6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9112   -9.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9112   -7.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987   -8.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737   -8.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3863   -7.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2116   -7.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6237   -8.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4490   -8.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8616   -9.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6863   -9.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0990   -9.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0990   -8.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9738   -6.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1487   -6.9510    0.0000 C   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  6  2  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  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
 17 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  4  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010203

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+

> <INCHI_KEY>
KLLGGGQNRTVBSU-JDTPQGGVSA-N

> <FORMULA>
C18H30O3

> <MOLECULAR_WEIGHT>
294.429

> <EXACT_MASS>
294.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.381579705087205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
4.829144070666667

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.72082648669591

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167393780728

> <JCHEM_PKA_STRONGEST_BASIC>
-1.608710604596129

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
91.1509

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-hote

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010203

> <GENERIC_NAME>
13-HOTE

$$$$