ChEBI


 20 19  0  0  0  0  0  0  0  0  1 V2000
   34.4478  -20.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3504  -20.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4478  -19.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2530  -20.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1556  -20.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0582  -20.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9608  -20.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8633  -20.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7659  -20.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6685  -20.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5452  -20.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5711  -20.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5711  -22.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4737  -22.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4737  -24.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3763  -24.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3763  -26.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2789  -26.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2789  -27.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1815  -28.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  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
  1 11  1  0  0  0  0
 12 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  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  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <ID>
CHEBI:32798

> <NAME>
9-cis,11-trans-octadecadienoic acid

> <DEFINITION>
An octadeca-9,11-dienoic acid having 9-cis,11-trans-stereochemistry.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2339; CHEBI:20825

> <SYNONYM>
rumenic acid; cis-9,trans-11-CLA; cis-9,trans-11 conjugated linoleic acid; C18:2, n-7,9 trans,cis; 9-cis-11-trans-linoleic acid; 9,11-cis,trans-octadecanoic acid; 9(Z),11(E)-octadecadienoic acid; (Z,E)-octadeca-9,11-dienoic acid; (9Z,11E)-Octadecadienoic acid

> <IUPAC_NAME>
(9Z,11E)-octadeca-9,11-dienoic acid

> <FORMULA>
C18H32O2

> <MASS>
280.44548

> <MONOISOTOPIC_MASS>
280.24023

> <CHARGE>
0

> <SMILES>
CCCCCC\C=C\C=C/CCCCCCCC(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/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-

> <INCHIKEY>
JBYXPOFIGCOSSB-GOJKSUSPSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1726545

> <REAXYS_REGISTRY_NUMBER>
1726546

> <KEGG_COMPOUND_ACCESSION>
C04056

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030118

> <PUBMED_CITATION>
15829653; 16303327; 16890934; 18567757; 19083449; 9727617

$$$$