RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153107
RefMet name	Dethiobiotin
Systematic name	6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid
Synonyms	PubChem Synonyms
Exact mass	214.131743 (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	C10H18N2O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38369 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1
InChIKey	AUTOLBMXDDTRRT-JGVFFNPUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1[C@@H](CCCCCC(=O)O)NC(=O)N1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Heterocyclic FA
Distribution of Dethiobiotin 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 Dethiobiotin
External Links
Pubchem CID	445027
ChEBI ID	42280
KEGG ID	C01909
HMDB ID	HMDB0003581
Chemspider ID	392787
Spectral data for Dethiobiotin standards
BMRB 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)