Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54518
Common Name:	Thiamphenicol
Systematic Name:	2,2-dichloro-N-{(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl}acetamide
RefMet Name:	Thiamphenicol
Synonyms:	(+)-Thiamphenicol; Armai (TN); D-(+)-threo-2,2-Dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-(methylsulfonyl)phenethyl)acetamide; Thiamphenicol; Thiocymetin (TN) [PubChem Synonyms]
Exact Mass:	355.0048 (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:	C12H15Cl2NO5S
InChIKey:	OTVAEFIXJLOWRX-NXEZZACHSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzenesulfonyl compounds [C0004233]
ClassyFire direct parent:	Benzenesulfonyl compounds [C0004233]
Massbank MS spectra:	View MS spectra
SMILES:	CS(=O)(=O)c1ccc(cc1)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	27200
CHEBI ID:	32215
HMDB ID:	HMDB0258972
KEGG ID:	C12853
EPA CompTox DB:	DTXCID80209110
Plant Metabolite Hub(Pmhub):	MS000001599

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	6
van der Waals Molecular volume:	286.22 Å3 molecule-1
Toplogical Polar Sufrace Area:	103.70 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	2.34
Molar Refractivity:	80.58
Fraction sp3 Carbons:	0.42
sp3 Carbons:	5

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