Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41856
Common Name:	1,2-Dihydroxy-3-keto-5-methylthiopentene
Systematic Name:	(1Z)-1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one
RefMet Name:	1,2-Dihydroxy-3-keto-5-methylthiopentene
Synonyms:	[PubChem Synonyms]
Exact Mass:	162.0351 (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:	C6H10O3S
InChIKey:	CILXJJLQPTUUSS-XQRVVYSFSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Alpha-branched alpha,beta-unsaturated ketones [C0003674]
SMILES:	CSCCC(=O)/C(=C/O)/O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5462190
CHEBI ID:	49252
HMDB ID:	HMDB0012134
KEGG ID:	C15606
Chemspider ID:	4575316
MetaCyc ID:	CPD-85
Plant Metabolite Hub(Pmhub):	MS000024680

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	151.96 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.53 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	1.55
Molar Refractivity:	41.84
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