RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153328
RefMet name	Traumatic acid
Systematic name	2E-dodecenedioic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 12:2;O2	View other entries in RefMet with this sum composition
Exact mass	228.136160 (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	C12H20O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	1926 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
InChIKey	MAZWDMBCPDUFDJ-VQHVLOKHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CCCCCC(=O)O)CC/C=C/C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Dicarboxylic acids
Distribution of Traumatic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Traumatic acid
External Links
Pubchem CID	5283028
LIPID MAPS	LMFA01170002
ChEBI ID	545687
KEGG ID	C16308
HMDB ID	HMDB0000933
Chemspider ID	4446155
Spectral data for Traumatic acid standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)