Mrv1572004191604222D          

 25 23  0  0  0  0            999 V2000
    4.9500    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.3802   -2.4454    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0921   -0.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
M  CHG  2  20  -1  21   1
M  END
> <DATABASE_ID>
CHEM015218

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b7-6-,10-9-;

> <INCHI_KEY>
WYPBVHPKMJYUEO-NBTZWHCOSA-M

> <FORMULA>
C18H31NaO2

> <MOLECULAR_WEIGHT>
302.434

> <EXACT_MASS>
302.22217452

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.175452676336306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
6.421876794333333

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
99.35589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium α-linoleic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
9,12-Octadecadienoic acid (9Z,12Z)-, sodium salt (1:1)

> <CAS>
822-17-3

$$$$