Mrv0541 02241201192D          

 21 20  0  0  0  0            999 V2000
   11.3554   -6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6408   -6.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9257   -6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2110   -6.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0701   -6.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7852   -6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4999   -6.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2142   -6.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9288   -6.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6431   -6.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3577   -6.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0720   -6.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7867   -6.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5009   -6.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2156   -6.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9299   -6.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6446   -6.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3588   -6.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0735   -6.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3448   -7.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9323   -5.6844    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  3 21  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011108

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,13,15,17,19H,4-6,8,10-12,14,16H2,1H3,(H,20,21)/b3-2-,9-7-,15-13-

> <INCHI_KEY>
PSQSSLVXOIJSMX-XAFOFORCSA-N

> <FORMULA>
C18H30O3

> <MOLECULAR_WEIGHT>
294.429

> <EXACT_MASS>
294.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.845375165083375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoic acid

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
4.751190340666667

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.00569479287329

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167337373527

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9215091510669424

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
91.2279

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxylinolenic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011108

> <GENERIC_NAME>
17-Hydroxylinolenic acid

$$$$