Metabolomics Structure Database

 
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:
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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Calculated physicochemical properties (?):

Heavy Atoms: 14  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 212.03 Å3 molecule-1  
Toplogical Polar Sufrace Area: 37.30 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 3.27  
Molar Refractivity: 60.80  
Fraction sp3 Carbons: 0.36  
sp3 Carbons: 4  

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

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