Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37974
Common Name:	Cystathionine ketimine
Systematic Name:	(5R)-2,5,6,7-tetrahydro-1,4-thiazepine-3,5-dicarboxylic acid
RefMet Name:	Cystathionine ketimine
Synonyms:	[PubChem Synonyms]
Exact Mass:	203.0252 (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:	C7H9NO4S
InChIKey:	XJUQJVUYGRTQGI-SCSAIBSYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acids and derivatives [C0000060]
SMILES:	C1CSCC(=N[C@H]1C(=O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	135905
HMDB ID:	HMDB0002015
Chemspider ID:	119692
METLIN ID:	6438
MetaCyc ID:	CPD-16729
EPA CompTox DB:	DTXCID90224430

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