Marvin  08180816352D          

 20 19  0  0  0  0            999 V2000
    5.4300    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7160   -0.2475    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
 10 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  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:27997

> <NAME>
elaidic acid

> <DEFINITION>
A 9-octadecenoic acid and the trans-isomer of oleic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10546; CHEBI:42209; CHEBI:23903

> <SYNONYM>
trans-Oleic acid; trans-Elaidic acid; trans-Delta(9)-octadecenoic acid; trans-D9-Octadecenoic acid; trans-9-Octadecenoic acid; Elaidinsaeure; Elaidinsaure; Elaidic acid; D9-trans-Octadecenoic acid; Acide elaidique; 9-trans-Octadecenoic acid; 9-Octadecenoic acid, (E)-; 9-OCTADECENOIC ACID; (E)-Oleic acid; (9E)-Octadecenoic acid

> <IUPAC_NAME>
(9E)-octadec-9-enoic acid

> <FORMULA>
C18H34O2

> <MASS>
282.46140

> <MONOISOTOPIC_MASS>
282.25588

> <CHARGE>
0

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(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/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+

> <INCHIKEY>
ZQPPMHVWECSIRJ-MDZDMXLPSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1726543

> <CAS_REGISTRY_NUMBER>
112-79-8

> <GMELIN_REGISTRY_NUMBER>
171874

> <REAXYS_REGISTRY_NUMBER>
1726543

> <CHEMIDPLUS>
112-79-8

> <KEGG_COMPOUND_ACCESSION>
C01712

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030073

> <NIST_CHEMISTRY_WEBBOOK>
112-79-8

> <PDBECHEM_ACCESSION>
ELA

> <WIKIPEDIA_ACCESSION>
Elaidic_acid

> <PUBMED_CITATION>
10342226; 23601386; 24800387; 8018112; 881948

$$$$