Ketcher 05011516552D 1   1.00000     0.00000     0

 25 24  0     0  0            999 V2000
   18.4922   -7.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6287   -7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4922   -6.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7653   -7.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9016   -7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0381   -7.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1746   -7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3110   -7.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4474   -7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5841   -7.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7203   -7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3558   -7.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8568   -7.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9932   -7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1299   -7.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9932   -8.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8567   -9.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7202   -8.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5836   -9.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4472   -8.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3107   -9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513   -7.6857    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728   -7.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513   -8.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513   -6.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  2  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
  1 12  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 14 15  1  0     0  0
 14 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 15 22  1  0     0  0
 22 23  1  0     0  0
 22 24  2  0     0  0
 22 25  1  0     0  0
M  CHG  3  12  -1  23  -1  25  -1
M  END
> <ID>
CHEBI:85137

> <NAME>
(9E)-12-(phosphonooxy)octadecenoate(3-)

> <DEFINITION>
An organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 12-phosphonooxy-(9E)-octadecenoic acid; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
12-phosphooxy-(9E)-octadecenoate

> <IUPAC_NAME>
(9E)-12-(phosphonatooxy)octadec-9-enoate

> <FORMULA>
C18H32O6P

> <MASS>
375.41850

> <MONOISOTOPIC_MASS>
375.19530

> <CHARGE>
-3

> <SMILES>
CCCCCCC(C\C=C\CCCCCCCC([O-])=O)OP([O-])([O-])=O

> <INCHI>
InChI=1S/C18H35O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H2,21,22,23)/p-3/b12-9+

> <INCHIKEY>
UJCSYVRPPFDKQR-FMIVXFBMSA-K

> <PUBMED_CITATION>
12574510

$$$$