Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42460
Common Name:	8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid
Systematic Name:	8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid
RefMet Name:	8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	237.0857 (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:	C9H19NO2S2
InChIKey:	YNZQCBXDUUGFIX-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C(CCC(=O)O)CC(CCSCN)S
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	53481912
HMDB ID:	HMDB0013639

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