Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37035
Common Name:	Biotin
Systematic Name:	5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
RefMet Name:	Biotin
Synonyms:	[PubChem Synonyms]
Exact Mass:	244.0882 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H16N2O3S
InChIKey:	YBJHBAHKTGYVGT-ZKWXMUAHSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Biotin and derivatives [C0000244]
ClassyFire subclass:	Biotin and derivatives [C0000244]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CCC(=O)O)C[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	171548
CHEBI ID:	15956
HMDB ID:	HMDB0000030
KEGG ID:	C00120
Chemspider ID:	149962
METLIN ID:	243
BMRB ID:	bmse000227
MetaCyc ID:	BIOTIN
Natural Products Atlas ID:	NP013155
NP-MRD ID(NMR):	NP0001135
EPA CompTox DB:	DTXCID60209198
Plant Metabolite Hub(Pmhub):	MS000000293

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y