Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43828
Common Name:	S-Cysteinosuccinic acid
Systematic Name:	2-[(2-amino-2-carboxyethyl)sulfanyl]butanedioic acid
RefMet Name:	S-Cysteinosuccinic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	237.0307 (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:	C7H11NO6S
InChIKey:	XPKKFTKCRVIDAG-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(C(C(=O)O)SCC(C(=O)O)N)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	169591
CHEBI ID:	157780
HMDB ID:	HMDB0029418
Chemspider ID:	148313
Plant Metabolite Hub(Pmhub):	MS000170254

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	7
van der Waals Molecular volume:	203.99 Å3 molecule-1
Toplogical Polar Sufrace Area:	137.92 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	6
logP:	-0.08
Molar Refractivity:	53.26
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