RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0199747
RefMet name	Dibutylsuccinate
Systematic name	1,4-dibutyl butanedioate
Synonyms	PubChem Synonyms
Exact mass	230.151809 (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	C12H22O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	154150 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3
InChIKey	YUXIBTJKHLUKBD-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCOC(=O)CCC(=O)OCCCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Short fatty esters
Distribution of Dibutylsuccinate 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 Dibutylsuccinate
External Links
Pubchem CID	8830
ChEBI ID	82263
HMDB ID	HMDB0251173
EPA CompTox	DTXCID801998
ChEMBL DB	CHEMBL1788388
Drugbank DB	DB13332
Spectral data for Dibutylsuccinate standards
MassBank(EU)	View MS spectra