Mrv1652304202019532D          

 21 21  0  0  0  0            999 V2000
   18.4908  -13.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0769  -20.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3624  -18.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9033  -13.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0783  -13.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6178  -14.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3638  -14.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3323  -13.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0468  -14.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6494  -13.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7613  -13.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9348  -14.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9348  -15.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2203  -15.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2203  -16.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5059  -16.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5059  -17.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4757  -14.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7914  -18.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7914  -18.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0769  -19.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  2  0  0  0  0
  4  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 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004702

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1OC1C\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-

> <INCHI_KEY>
CCPPLLJZDQAOHD-FLIBITNWSA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.4449

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.19561108321673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
5.483879889333333

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9881672841822855

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204825765268619

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
86.92309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vernolic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004702

> <GENERIC_NAME>
12,13-EpOME

> <SYNONYMS>
(+/-)-12(13)-epoxy-9Z-octadecenoate; (+/-)-12(13)-epoxy-9Z-octadecenoic acid; (9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate; (9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid; (9Z)-12,13-epoxyoctadecenoate; (9Z)-12,13-epoxyoctadecenoic acid; 12(13)-EpOME; 12,13-epoxy-9(Z)-octadecenoic acid; 12,13-epoxyoctadec-9(Z)-enoate; Vernolic acid

$$$$