RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153708
RefMet name	2-Oxoadipic acid
Alternative name	Oxoadipic acid
Systematic name	2-oxo-hexanedioic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 6:2;O3	View other entries in RefMet with this sum composition
Exact mass	160.037175 (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	C6H8O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2033 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
InChIKey	FGSBNBBHOZHUBO-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CC(=O)C(=O)O)CC(=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 2-Oxoadipic acid 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 2-Oxoadipic acid
External Links
Pubchem CID	71
LIPID MAPS	LMFA01170121
ChEBI ID	15753
KEGG ID	C00322
HMDB ID	HMDB0000225
Chemspider ID	70
MetaCyc ID	2K-ADIPATE
Spectral data for 2-Oxoadipic acid standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 2-Oxoadipic acid

Rxn ID	KEGG Reaction	Enzyme
R01933	2-Oxoadipate + CoA + NAD+ <=> Glutaryl-CoA + CO2 + NADH + H+	2-oxoadipate dehydrogenase complex
R01939	L-2-Aminoadipate + 2-Oxoglutarate <=> 2-Oxoadipate + L-Glutamate	L-2-aminoadipate:2-oxoglutarate aminotransferase

Table of KEGG human pathways containing 2-Oxoadipic acid

Pathway ID	Human Pathway	# of reactions
hsa00310	Lysine degradation	2
hsa00380	Tryptophan metabolism	1
hsa01210	2-Oxocarboxylic acid metabolism	1