Ketcher 05071510522D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
   13.9662   -4.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1075   -4.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2489   -4.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3904   -4.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5319   -4.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6734   -4.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147   -4.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9662   -3.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8250   -4.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9391   -4.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9223   -5.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2324   -6.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3738   -5.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5151   -6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6567   -5.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715   -6.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050   -4.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050   -5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0721   -4.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0721   -6.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049   -3.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  9  1  1  0     0  0
  8  1  2  0     0  0
  3  2  1  0     0  0
  3  4  1  0     0  0
  5  4  1  0     0  0
  5  6  1  0     0  0
  7  6  1  0     0  0
  7 10  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 11  1  0     0  0
 18 17  1  0     0  0
 20 18  1  0     0  0
 10 19  1  0     0  0
 11 20  1  0     0  0
 21 17  1  0     0  0
 19 17  1  0     0  0
 19 21  1  0     0  0
M  END
> <ID>
CHEBI:85661

> <NAME>
9,10-epoxyoctadecanoic acid

> <DEFINITION>
An epoxy fatty acid consisting of octadecanoic (stearic) acid with a single epoxide located between positions 9 and 10.

> <STAR>
3

> <SYNONYM>
9,10-epoxystearic acid

> <IUPAC_NAME>
8-(3-octyloxiran-2-yl)octanoic acid

> <FORMULA>
C18H34O3

> <MASS>
298.46080

> <MONOISOTOPIC_MASS>
298.25079

> <CHARGE>
0

> <SMILES>
CCCCCCCCC1OC1CCCCCCCC(O)=O

> <INCHI>
InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)

> <INCHIKEY>
IMYZYCNQZDBZBQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2443-39-2

> <REAXYS_REGISTRY_NUMBER>
85929

> <CHEMIDPLUS>
2443-39-2

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA02000326

> <PUBMED_CITATION>
19120447; 8520208

$$$$