RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0028735
RefMet name	Biotin
Systematic name	5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
Synonyms	PubChem Synonyms
Exact mass	244.088165 (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	C10H16N2O3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37035 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
InChIKey	YBJHBAHKTGYVGT-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)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 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
External Links
Pubchem CID	171548
ChEBI ID	15956
KEGG ID	C00120
HMDB ID	HMDB0000030
Chemspider ID	149962
MetaCyc ID	BIOTIN
EPA CompTox	DTXCID60209198
NPAtlas DB	NP013155
Spectral data for Biotin standards
BMRB ID(NMR)	View NMR spectra
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 Biotin

Rxn ID	KEGG Reaction	Enzyme
R01074	ATP + Biotin <=> Diphosphate + Biotinyl-5'-AMP	biotin:CoA ligase (AMP-forming)

Table of KEGG human pathways containing Biotin

Pathway ID	Human Pathway	# of reactions
hsa00780	Biotin metabolism	2