Marvin  02281315262D          

 22 21  0  0  0  0            999 V2000
   18.8952   -3.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1806   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4663   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7517   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0373   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3228   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1806   -2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6084   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8938   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1793   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4649   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6400   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9255   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2110   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4966   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0676   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2110   -2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4966   -4.1756    0.0000 O   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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  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
 20 19  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <ID>
CHEBI:72665

> <NAME>
12,13-DiHOME

> <DEFINITION>
A DiHOME obtained by formal dihydroxylation of the 12,13-double bond of octadeca-9,12-dienoic acid (the 9Z-geoisomer).

> <STAR>
3

> <SYNONYM>
Isoleukotoxin; 12,13-dihydroxy-9Z-octadecenoic acid; 12,13-DHOME; 12,13-DHOA; (9Z)-12,13-Dihydroxyoctadec-9-enoic acid

> <IUPAC_NAME>
(9Z)-12,13-dihydroxyoctadec-9-enoic acid

> <FORMULA>
C18H34O4

> <MASS>
314.46020

> <MONOISOTOPIC_MASS>
314.24571

> <CHARGE>
0

> <SMILES>
CCCCCC(O)C(O)C\C=C/CCCCCCCC(O)=O

> <INCHI>
InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-

> <INCHIKEY>
CQSLTKIXAJTQGA-FLIBITNWSA-N

> <REAXYS_REGISTRY_NUMBER>
1973358

> <KEGG_COMPOUND_ACCESSION>
C14829

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA02000230

$$$$