Mrv0541 02181412302D          

 20 19  0  0  0  0            999 V2000
    1.1581   -4.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -4.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -4.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -4.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -4.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919   -4.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -4.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -4.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053   -4.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -4.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8343   -4.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5487   -4.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2631   -4.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5487   -3.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -3.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -3.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -3.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -3.6742    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
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <ID>
CHEBI:44526

> <NAME>
(10E,12Z)-octadecadienoic acid

> <DEFINITION>
An octadeca-10,12-dienoic acid having (10E,12Z)-configuration.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:38395; CHEBI:44522

> <SYNONYM>
C18:2, n-6,8 cis,trans; 10-trans-12-cis-octadecadienoic acid; 10-trans-12-cis-linoleic acid; 10-trans-12-cis-conjugated linoleic acid; 10-trans-12-cis-CLA; 10,12-trans,cis-octadecanoic acid; (E,Z)-octadeca-10,12-dienoic acid

> <IUPAC_NAME>
(10E,12Z)-octadeca-10,12-dienoic acid

> <FORMULA>
C18H32O2

> <MASS>
280.44550

> <MONOISOTOPIC_MASS>
280.24023

> <CHARGE>
0

> <SMILES>
CCCCC\C=C/C=C/CCCCCCCCC(O)=O

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

> <INCHIKEY>
GKJZMAHZJGSBKD-NMMTYZSQSA-N

> <REAXYS_REGISTRY_NUMBER>
1726562

> <DRUGBANK_ACCESSION>
DB04746

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030125

> <PDBECHEM_ACCESSION>
ODD

$$$$