Mrv1652309272007302D          

 20 19  0  0  0  0            999 V2000
    2.0296   -3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145   -3.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012   -3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137   -3.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269   -3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137   -2.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9358   -3.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6510   -3.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114   -3.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3963   -3.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435   -3.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -3.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -3.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264   -3.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020   -3.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -3.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6811   -3.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567   -3.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1416   -3.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3648   -3.5086    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 10  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012462

> <DATABASE_NAME>
foodb

> <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_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.98036100681455

> <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

> <FOODB_ID>
FDB012462

> <GENERIC_NAME>
alpha-Linolenic acid

$$$$