Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50567
Common Name:	Biotin amide
Systematic Name:	5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
RefMet Name:	Biotin amide
Synonyms:	biotin amide; biotinamide [PubChem Synonyms]
Exact Mass:	243.1041 (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:	C10H17N3O2S
InChIKey:	XFLVBMBRLSCJAI-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
SMILES:	C(CCC(=O)N)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:	83831
CHEBI ID:	16615
HMDB ID:	HMDB0001458
KEGG ID:	C01893
MetaCyc ID:	CPD-574
Plant Metabolite Hub(Pmhub):	MS000017387

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