Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45833
Common Name:	5-(2-Hydroxyethyl)-4-methylthiazole
Systematic Name:	2-(4-methyl-1,3-thiazol-5-yl)ethan-1-ol
RefMet Name:	5-(2-Hydroxyethyl)-4-methylthiazole
Synonyms:	[PubChem Synonyms]
Exact Mass:	143.0405 (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:	C6H9NOS
InChIKey:	BKAWJIRCKVUVED-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Thiazoles [C0000095]
ClassyFire direct parent:	4,5-disubstituted thiazoles [C0002636]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1c(CCO)scn1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1136
CHEBI ID:	17957
HMDB ID:	HMDB0032985
KEGG ID:	C04294
Chemspider ID:	1104
BMRB ID:	bmse000355
MetaCyc ID:	THZ
NP-MRD ID(NMR):	NP0001247
Plant Metabolite Hub(Pmhub):	MS000001997

Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	122.12 Å3 molecule-1
Toplogical Polar Sufrace Area:	33.12 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	1.27
Molar Refractivity:	38.13
Fraction sp3 Carbons:	0.50
sp3 Carbons:	3

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