Marvin  08180815152D          

 20 19  0  0  0  0            999 V2000
   -3.5724   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    1.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 20  2  0  0  0  0
  3  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
  1 16  1  0  0  0  0
 16 15  1  0  0  0  0
 17  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <ID>
CHEBI:28727

> <NAME>
trans-vaccenic acid

> <DEFINITION>
The trans- isomer of vaccenic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9918; CHEBI:27260

> <SYNONYM>
Vaccenic acid; Vaccenic acid; TVA; trans-octadec-11-enoic acid; trans-11-Octadecensaeure; trans-11-Octadecenoic acid; octadec-11(E)-enoic acid; C18:1 trans-11; 18:1 trans-11; 11(E)-vaccenic acid; (E)-11-octadecenoic acid; (11E)-Octadecenoic acid

> <IUPAC_NAME>
(11E)-octadec-11-enoic acid

> <FORMULA>
C18H34O2

> <MASS>
282.46136

> <MONOISOTOPIC_MASS>
282.25588

> <CHARGE>
0

> <SMILES>
CCCCCC\C=C\CCCCCCCCCC(O)=O

> <INCHI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+

> <INCHIKEY>
UWHZIFQPPBDJPM-BQYQJAHWSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1726566

> <CAS_REGISTRY_NUMBER>
693-72-1

> <REAXYS_REGISTRY_NUMBER>
1726566

> <CHEMIDPLUS>
693-72-1

> <KEGG_COMPOUND_ACCESSION>
C08367

> <KNAPSACK_ACCESSION>
C00001240

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030077

> <NIST_CHEMISTRY_WEBBOOK>
693-72-1

> <PUBMED_CITATION>
15465769; 18275620; 19923390

$$$$