Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	57513
Common Name:	7-methylthioheptanaldoxime
Systematic Name:	7-(methylsulfanyl)heptanal oxime
RefMet Name:	7-Methylthioheptanaldoxime
Synonyms:	7-methylthioheptanaldoxime [PubChem Synonyms]
Exact Mass:	175.1031 (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:	C8H17NOS
InChIKey:	LLTRNSKZFVUNLQ-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Oximes [C0000411]
ClassyFire direct parent:	Aldoximes [C0003078]
SMILES:	CSCCCCCCC=NO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	25010753
CHEBI ID:	50702
MetaCyc ID:	CPDQT-405
Plant Metabolite Hub(Pmhub):	MS000025692

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