Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55890
Common Name:	Methiocarb
Systematic Name:	3,5-dimethyl-4-(methylsulfanyl)phenyl methylcarbamate
RefMet Name:	Methiocarb
Synonyms:	3,5-Dimethyl-4-(methylthio)phenol methylcarbamate; 3,5-Dimethyl-4-(methylthio)phenyl methylcarbamate; 3,5-Dimethyl-4-methylthiophenyl N-methylcarbamate; 4-Methylmercapto-3,5-dimethylphenyl N-methylcarbamate; 4-Methylmercapto-3,5-xylyl methylcarbamate; 4-Methylthio-3,5-dimethylphenyl methylcarbamate; 4-Methylthio-3,5-xylyl methylcarbamate [PubChem Synonyms]
Exact Mass:	225.0823 (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:	C11H15NO2S
InChIKey:	YFBPRJGDJKVWAH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Phenyl methylcarbamates
ClassyFire direct parent:	Phenyl methylcarbamates
Massbank MS spectra:	View MS spectra
SMILES:	Cc1cc(cc(C)c1SC)OC(=O)NC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16248
CHEBI ID:	38508
HMDB ID:	HMDB0254529
EPA CompTox DB:	DTXCID1012626
Plant Metabolite Hub(Pmhub):	MS000002273

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.