RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139477
RefMet name	Traumatin
Alternative name	FA 12:2;O
Systematic name	12-oxo-10E-dodecenoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 12:2;O	View other entries in RefMet with this sum composition
Exact mass	212.141245 (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	C12H20O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	1600 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+
InChIKey	INMKWUNQKOWGEZ-VQHVLOKHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CCCCCC(=O)O)CC/C=C/C=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Oxo FA
Distribution of Traumatin 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 Traumatin
External Links
Pubchem CID	5312889
LIPID MAPS	LMFA01060093
ChEBI ID	19144
KEGG ID	C16309
HMDB ID	HMDB0037326
Chemspider ID	4472314
EPA CompTox	DTXCID501332877
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)