Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38036
Common Name:	S-(3-oxo-3-carboxy-n-propyl)cysteine
Systematic Name:	4-[(2-amino-2-carboxyethyl)sulfanyl]-2-oxobutanoic acid
RefMet Name:	S-(3-Oxo-3-carboxy-n-propyl)cysteine
Synonyms:	[PubChem Synonyms]
Exact Mass:	221.0358 (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:	C7H11NO5S
InChIKey:	MXVUEJUCBIAFCN-UHFFFAOYSA-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:	Cysteine and derivatives [C0004313]
SMILES:	C(CSCC(C(=O)O)N)C(=O)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	21252272
CHEBI ID:	165897
HMDB ID:	HMDB0002135
Chemspider ID:	13628297
METLIN ID:	6503

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	7
van der Waals Molecular volume:	195.20 Å3 molecule-1
Toplogical Polar Sufrace Area:	117.69 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	0.03
Molar Refractivity:	51.69
Fraction sp3 Carbons:	0.57
sp3 Carbons:	4

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