Ketcher 11101511292D 1   1.00000     0.00000     0

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  5  1  1  0     0  0
  4  5  1  0     0  0
  2  6  1  0     0  0
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 19 18  1  0     0  0
 20 19  1  0     0  0
M  END
> <ID>
CHEBI:28194

> <NAME>
petroselinic acid

> <DEFINITION>
The cis-isomer of octadec-6-enoic acid, a long-chain fatty acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:8032; CHEBI:25945

> <SYNONYM>
Petroselinsaeure; Petroselinic acid; Petroselinic acid; Petroseleninsaeure; Octadec-6c-ensaere; cis-petroselinic acid; cis-omega-12-octadecenoic acid; cis-octadec-6-enoic acid; cis-Delta(6)-octadecenoic acid; cis-6-Octadecenoic acid; (Z)-6-octadecenoic acid; (6Z)-petroselinic acid; (6Z)-Octadecenoic acid

> <IUPAC_NAME>
(6Z)-octadec-6-enoic acid

> <FORMULA>
C18H34O2; C18H34O2

> <MASS>
282.462

> <MONOISOTOPIC_MASS>
282.25588

> <CHARGE>
0

> <SMILES>
C(C/C=C\CCCCCCCCCCC)CCC(=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/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-

> <INCHIKEY>
CNVZJPUDSLNTQU-SEYXRHQNSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1726527

> <CAS_REGISTRY_NUMBER>
593-39-5

> <REAXYS_REGISTRY_NUMBER>
1726527

> <CHEMIDPLUS>
593-39-5

> <KEGG_COMPOUND_ACCESSION>
C08363

> <KNAPSACK_ACCESSION>
C00001235

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030066

> <NIST_CHEMISTRY_WEBBOOK>
593-39-5

> <WIKIPEDIA_ACCESSION>
Petroselinic_acid

> <AGRICOLA_CITATION>
IND44686551

> <PUBMED_CITATION>
25148954; 9635505

$$$$