Marvin  01210912212D          

 21 21  0  0  0  0            999 V2000
   -0.2052    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   -0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672   -0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025   -0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0315   -0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7459    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106    0.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2251   -0.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <ID>
CHEBI:9261

> <NAME>
sterculic acid

> <DEFINITION>
A long-chain, monounsaturated fatty acid composed of 9-octadecenoic acid having a 9,10-cyclopropenyl group.

> <STAR>
3

> <SYNONYM>
Sterculinsaeure; sterculinic acid; Sterculic acid; Sterculia-Saeure; omega-(2-n-octylcycloprop-1-enyl)octanoic acid; 9,10-Mt 9c-18:1; 9,10-methylene-9-octadecenoic acid; 8-(2-Octyl-cycloprop-1-enyl)-octansaeure; 2-octyl-1-cyclopropene-1-octanoic acid

> <IUPAC_NAME>
8-(2-octylcycloprop-1-en-1-yl)octanoic acid

> <FORMULA>
C19H34O2

> <MASS>
294.47206

> <MONOISOTOPIC_MASS>
294.25588

> <CHARGE>
0

> <SMILES>
CCCCCCCCC1=C(CCCCCCCC(O)=O)C1

> <INCHI>
InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)

> <INCHIKEY>
PQRKPYLNZGDCFH-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1880442

> <CAS_REGISTRY_NUMBER>
738-87-4

> <REAXYS_REGISTRY_NUMBER>
1880442

> <CHEMIDPLUS>
738-87-4

> <KEGG_COMPOUND_ACCESSION>
C08366

> <KNAPSACK_ACCESSION>
C00001239

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01140018

> <PUBMED_CITATION>
4469675

$$$$