Mrv1572004221604112D          

 24 23  0  0  1  0            999 V2000
    9.4875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    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
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 17 19  1  6  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
 22  9  1  0  0  0  0
 23 12  1  0  0  0  0
 17 24  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM009840

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC(O)=O)=C(/[H])C[C@]([H])(O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1

> <INCHI_KEY>
WBHHMMIMDMUBKC-QJWNTBNXSA-N

> <FORMULA>
C18H34O3

> <MOLECULAR_WEIGHT>
298.467

> <EXACT_MASS>
298.250794955

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.85424145779919

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z,12R)-12-hydroxyoctadec-9-enoic acid

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
5.397079924

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.401256348683585

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167501938923

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3110906911209161

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
89.07169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ricinoleic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
9-Octadecenoic acid, 12-hydroxy-, zinc salt (2:1), (9Z,12R)-

> <CAS>
13040-19-2

> <SYNONYMS>
(9Z,12R)-12-hydroxyoctadec-9-enoic acid; diricinoleate

$$$$