Marvin  02281315122D          

 22 21  0  0  0  0            999 V2000
   18.8252   -5.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1108   -5.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3964   -5.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6819   -5.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9675   -5.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2530   -5.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1108   -4.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5386   -5.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8241   -5.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1097   -5.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3953   -5.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6808   -5.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663   -5.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519   -5.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4269   -5.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7126   -5.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9980   -5.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2836   -5.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5692   -5.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3953   -4.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6808   -6.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8547   -5.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  2  7  2  0  0  0  0
  8  6  1  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
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <ID>
CHEBI:72663

> <NAME>
9,10-DiHOME

> <DEFINITION>
A DiHOME obtained by formal dihydroxylation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12Z-geoisomer).

> <STAR>
3

> <SYNONYM>
Leukotoxin diol; 9,10-Hydroxyoctadec-12(Z)-enoic acid; 9,10-dihydroxy-12Z-octadecenoic acid; 9,10-DHOME; 9,10-DHOA; (12Z)-9,10-Dihydroxyoctadec-12-enoic acid; (12Z)-9,10-Dihydroxyoctadec-12-enoic acid

> <IUPAC_NAME>
(12Z)-9,10-dihydroxyoctadec-12-enoic acid

> <FORMULA>
C18H34O4

> <MASS>
314.46020

> <MONOISOTOPIC_MASS>
314.24571

> <CHARGE>
0

> <SMILES>
CCCCC\C=C/CC(O)C(O)CCCCCCCC(O)=O

> <INCHI>
InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-

> <INCHIKEY>
XEBKSQSGNGRGDW-YFHOEESVSA-N

> <REAXYS_REGISTRY_NUMBER>
6807939

> <KEGG_COMPOUND_ACCESSION>
C14828

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA02000229

$$$$