RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153744
RefMet name	9,12,13,TriHODE
Systematic name	9,12,13-trihydroxy-10,15-octadecadienoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 18:2;O3	View other entries in RefMet with this sum composition
Exact mass	328.224975 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C18H32O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2256 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3+, 14-13+
InChIKey	MKYUCBXUUSZMQB-NMABCHCUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC/C=C/CC(C(/C=C/C(CCCCCCCC(=O)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Octadecanoids
Sub Class	TriHODE
Distribution of 9,12,13,TriHODE in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting 9,12,13,TriHODE
External Links
Pubchem CID	5312876
LIPID MAPS	LMFA02000220
ChEBI ID	165803
Structural annotation level
Annotation level	2   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)