Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38147
Common Name:	N-Acetylcystathionine
Systematic Name:	(2S)-2-amino-4-[(2-carboxy-2-acetamidoethyl)sulfanyl]butanoic acid
RefMet Name:	N-Acetylcystathionine
Synonyms:	[PubChem Synonyms]
Exact Mass:	264.0780 (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:	C9H16N2O5S
InChIKey:	QWACVTVBTRSCRL-PKPIPKONSA-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:	N-acyl-alpha amino acids [C0002402]
SMILES:	CC(=O)NC(CSCC[C@@H](C(=O)O)N)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	152314
CHEBI ID:	88610
HMDB ID:	HMDB0002381
Chemspider ID:	134252
METLIN ID:	6656

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	240.80 Å3 molecule-1
Toplogical Polar Sufrace Area:	129.72 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	5
logP:	0.25
Molar Refractivity:	64.80
Fraction sp3 Carbons:	0.67
sp3 Carbons:	6

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