Mrv1652306261818592D          

 22 21  0  0  1  0            999 V2000
    7.4250   -8.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -7.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -8.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8541   -8.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685   -8.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830   -8.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9976   -8.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685   -7.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7121   -8.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4266   -8.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1410   -8.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8555   -8.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5700   -8.4880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5700   -9.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5359   -8.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8227   -8.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9935   -8.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2844   -8.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2515   -8.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9648   -8.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6805   -8.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3937   -8.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  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
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
  1  3  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062357

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O4/c1-2-3-4-5-6-9-12-16(19)13-10-7-8-11-14-17(20)15-18(21)22/h6-10,13,16,19H,2-5,11-12,14-15H2,1H3,(H,21,22)/b8-7+,9-6-,13-10+/t16-/m1/s1

> <INCHI_KEY>
DASVGFACDRAZQR-NBKJEZFOSA-N

> <FORMULA>
C18H28O4

> <MOLECULAR_WEIGHT>
308.418

> <EXACT_MASS>
308.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.808704271165226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E,8E,10R,12Z)-10-hydroxy-3-oxooctadeca-6,8,12-trienoic acid

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.161860709333333

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.009059962373087

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.318036542302382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.608710523589123

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
91.8441

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,8E,10R,12Z)-10-hydroxy-3-oxooctadeca-6,8,12-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0062357

> <GENERIC_NAME>
(6E,8E,10R,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid

> <SYNONYMS>
3-oxo-10(R)-Hydroxy-octadeca-6E,8E,12Z-trienoic acid

$$$$