Marvin  07131116092D          

 22 22  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6780    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    1.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3560    0.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  4  0  0  0
  1  2  1  0  0  0  0
  3 13  1  0  0  0  0
  2  4  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  5 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6 17  1  6  0  0  0
  6 22  1  0  0  0  0
  8  7  1  0  0  0  0
 15  7  1  0  0  0  0
 14  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <ID>
CHEBI:15653

> <NAME>
(9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid

> <DEFINITION>
A long-chain trienoic fatty acid consisting of octadecanoic acid having the three double bonds at positions 9, 11 and 15 as well as an epoxy ring linking positions 12 and 13.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:262; CHEBI:18616

> <SYNONYM>
12,13-EOT; 12,13(S)-epoxylinolenic acid; 12,13(S)-epoxy-9(Z),11,15(Z)-octadecatrienoic acid; 12,13(S)-EOTrE; 12,13(S)-EOT; (9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid; (9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate; (9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate

> <IUPAC_NAME>
(9Z)-11-{(3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene}undec-9-enoic acid

> <FORMULA>
C18H28O3

> <MASS>
292.41310

> <MONOISOTOPIC_MASS>
292.20384

> <CHARGE>
0

> <SMILES>
[H]C(\C=C/CCCCCCCC(O)=O)=C1O[C@H]1C\C=C/CC

> <INCHI>
InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3-,11-8-,17-14?/t16-/m0/s1

> <INCHIKEY>
YZBZORUZOSCZRN-YWHLHSFDSA-N

> <KEGG_COMPOUND_ACCESSION>
C04672

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA02000053

> <METACYC_ACCESSION>
CPD-728

$$$$