Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38369
Common Name:	Dethiobiotin
Systematic Name:	6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid
RefMet Name:	Dethiobiotin
Synonyms:	[PubChem Synonyms]
Exact Mass:	214.1317 (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:	C10H18N2O3
InChIKey:	AUTOLBMXDDTRRT-JGVFFNPUSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@H]1[C@@H](CCCCCC(=O)O)NC(=O)N1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	445027
CHEBI ID:	42280
HMDB ID:	HMDB0003581
KEGG ID:	C01909
Chemspider ID:	392787
METLIN ID:	3351
BMRB ID:	bmse000314
Plant Metabolite Hub(Pmhub):	MS000000332

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	212.29 Å3 molecule-1
Toplogical Polar Sufrace Area:	78.43 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	3
logP:	1.66
Molar Refractivity:	56.66
Fraction sp3 Carbons:	0.80
sp3 Carbons:	8

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