ChEBI
  Mrv0541 01221515392D          

 25 24  0  0  0  0            999 V2000
   21.2802   -5.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5657   -4.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8512   -5.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368   -4.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5555   -5.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7320   -5.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1449   -4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4965   -5.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6937   -5.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3377   -4.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6937   -3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4965   -3.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1449   -4.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7320   -3.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5555   -3.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368   -4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8512   -3.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5657   -4.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0430   -5.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802   -3.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802   -2.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4092   -4.4905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9605   -3.7901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.0430   -3.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3530   -3.0619    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 24 20  1  0  0  0  0
 20 21  2  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <ID>
CHEBI:2341

> <NAME>
AACOCF3

> <DEFINITION>
A fatty acid derivative that is arachidonic acid in which the OH part of the carboxy group has been replaced by a trifluoromethyl group

> <STAR>
3

> <SYNONYM>
Arachidonyltrifluoromethane; Arachidonyl trifluoromethyl ketone; Arachidonic acid trifluoromethyl ketone; AACOCF3

> <IUPAC_NAME>
(6Z,9Z,12Z,15Z)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one

> <FORMULA>
C21H31F3O

> <MASS>
356.46540

> <MONOISOTOPIC_MASS>
356.23270

> <CHARGE>
0

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)C(F)(F)F

> <INCHI>
InChI=1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-

> <INCHIKEY>
PLWROONZUDKYKG-DOFZRALJSA-N

> <CAS_REGISTRY_NUMBER>
149301-79-1

> <REAXYS_REGISTRY_NUMBER>
7593118

> <CHEMIDPLUS>
149301-79-1

> <KEGG_COMPOUND_ACCESSION>
C01397

$$$$