132
  Mrv0541 02231214282D          

 20 19  0  0  0  0            999 V2000
    2.3645    3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  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 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB01388

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-

> <INCHI_KEY>
DTOSIQBPPRVQHS-PDBXOOCHSA-N

> <FORMULA>
C18H30O2

> <MOLECULAR_WEIGHT>
278.4296

> <EXACT_MASS>
278.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.980361006818654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
6.059955137666666

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.6354

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α linolenic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB01388

> <GENERIC_NAME>
Alpha-Linolenic acid

> <SYNONYMS>
(9,12,15)-linolenate; (9,12,15)-linolenic acid; (9Z,12Z,15Z)-Octadecatrienoate; (9Z,12Z,15Z)-Octadecatrienoic acid; (Z,Z,Z)-9,12,15-Octadecatrienoate; (Z,Z,Z)-9,12,15-Octadecatrienoic acid; 9,12,15-Octadecatrienoate; 9,12,15-Octadecatrienoic acid; 9-cis,12-cis,15-cis-Octadecatrienoate; 9-cis,12-cis,15-cis-Octadecatrienoic acid; a-Linolenate; a-Linolenic acid; All-cis-9,12,15-Octadecatrienoate; All-cis-9,12,15-Octadecatrienoic acid; alpha-Linolenate; alpha-Linolenic acid; cis,cis,cis-9,12,15-Octadecatrienoate; cis,cis,cis-9,12,15-Octadecatrienoic acid; cis-9,12,15-Octadecatrienoate; cis-9,12,15-Octadecatrienoic acid; Industrene 120; Linolenate; Linolenic acid

$$$$
