Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69921
Common Name:	Thiolactomycin
Systematic Name:	(2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dienyl]thiophen-3-one
RefMet Name:	Thiolactomycin
Synonyms:	Antibiotic 2-200; (R)-(+)-Thiolactomycin; (+)-Thiolactomycin; BRN 4423670 [PubChem Synonyms]
Exact Mass:	210.0715 (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:	C11H14O2S
InChIKey:	HGCGJTZCWZFGBT-XUIVZRPNSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Vinylogous thioesters [C0004020]
ClassyFire subclass:	Vinylogous thioesters [C0004020]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C=C/C(=C/[C@]1(C)C(=O)C(=C(O)S1)C)/C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135403829
KEGG ID:	C11165
MetaCyc ID:	CPD0-1242
NP-MRD ID(NMR):	NP0022021
EPA CompTox DB:	DTXCID20810345
Plant Metabolite Hub(Pmhub):	MS000022151

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