RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153294
RefMet name	Isopropylmaleate
Systematic name	(2Z)-2-(propan-2-yl)but-2-enedioic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 7:2;O2	View other entries in RefMet with this sum composition
Exact mass	158.057910 (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	C7H10O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	41939 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-
InChIKey	NJMGRJLQRLFQQX-HYXAFXHYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)/C(=C/C(=O)O)/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 Isopropylmaleate 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 Isopropylmaleate
External Links
Pubchem CID	5280533
ChEBI ID	17275
KEGG ID	C02631
HMDB ID	HMDB0012241
Chemspider ID	4444164
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)