Metabolomics Structure Database

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:
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
Studies:Available studies (via RefMet name)

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External database links:

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

Calculated physicochemical properties (?):

Heavy Atoms: 16  
Rings: 2  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 218.44 Å3 molecule-1  
Toplogical Polar Sufrace Area: 78.43 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 3  
logP: 1.94  
Molar Refractivity: 63.62  
Fraction sp3 Carbons: 0.80  
sp3 Carbons: 8  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite


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