Mrv0541 02251208062D          

 20 19  0  0  1  0            999 V2000
    8.0403  -15.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528  -14.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2778  -14.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903  -14.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5153  -14.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9278  -13.3391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5153  -12.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7528  -13.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1653  -14.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9903  -14.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4028  -14.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2278  -14.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6403  -15.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4653  -15.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8778  -14.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7028  -14.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1153  -14.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9403  -14.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3528  -14.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3528  -13.3391    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB029115

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1

> <INCHI_KEY>
KUKJHGXXZWHSBG-WBGSEQOASA-N

> <FORMULA>
C17H28O3

> <MOLECULAR_WEIGHT>
280.4024

> <EXACT_MASS>
280.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14970120106609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.384575405666666

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.795677863984817

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.889630655845193

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759706509493094

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
86.5499

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-HHTrE

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029115

> <GENERIC_NAME>
12S-HHT

$$$$