Met000860: 7S,8S-DiHOTrE
Metabolite Information
Name
7S,8S-DiHOTrE
IUPAC Name
(7S,8S,9Z,12Z,15Z)-7,8-dihydroxyoctadeca-9,12,15-trienoic acid
Molecular Formula
C18H30O4
Molecular Weight
310.4
Exact Mass
310.2144094
SMILES
CCC=CCC=CCC=CC(C(CCCCCC(=O)O)O)O
InChIKey
VWKNCZXDXPBMJN-PODPQGHUSA-N
InChI
InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h3-4,6-7,10,13,16-17,19-20H,2,5,8-9,11-12,14-15H2,1H3,(H,21,22)/b4-3-,7-6-,13-10-/t16-,17-/m0/s1
Other Databases Link
Structure
2D Structure
3D Structure
Classification
(data sourced from ClassyFire)
Kingdom:
Organic compounds
Superclass:
Lipids and lipid-like molecules
Class:
Fatty Acyls
Subclass:
Lineolic acids and derivatives
Crops containing this metabolite
adzuki_bean
banana
cowpea
eggplant
fig
ginger
kidney_bean
mung_bean
parsley
pea
banana
cowpea
eggplant
fig
ginger
kidney_bean
mung_bean
parsley
pea
Metabolite Spectrum Accession Label