RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136277
RefMet name	Biotin sulfone
Systematic name	5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-1H-5$l^{6},1,3-[1$l^{6}]thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
Synonyms	PubChem Synonyms
Exact mass	276.077995 (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	C10H16N2O5S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38553 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
InChIKey	QPFQYMONYBAUCY-ZKWXMUAHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CCC(=O)O)C[C@H]1[C@@H]2[C@H](CS1(=O)=O)NC(=O)N2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Heterocyclic compounds
Sub Class	Biotins
Distribution of Biotin sulfone 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 Biotin sulfone
External Links
Pubchem CID	83863
ChEBI ID	74092
KEGG ID	C20387
HMDB ID	HMDB0004818
Chemspider ID	75678
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)