Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38324
Common Name:	D-Cysteine
Systematic Name:	(2S)-2-amino-3-sulfanylpropanoic acid
RefMet Name:	D-Cysteine
Synonyms:	[PubChem Synonyms]
Exact Mass:	121.0197 (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:	C3H7NO2S
InChIKey:	XUJNEKJLAYXESH-UWTATZPHSA-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]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@H](C(=O)O)N)S
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	92851
CHEBI ID:	16375
HMDB ID:	HMDB0003417
KEGG ID:	C00793
Chemspider ID:	83819
MetaCyc ID:	D-CYSTEINE
NP-MRD ID(NMR):	NP0000745
EPA CompTox DB:	DTXCID3026988

Calculated physicochemical properties (?):

Heavy Atoms:	7
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	104.91 Å3 molecule-1
Toplogical Polar Sufrace Area:	63.32 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	-0.10
Molar Refractivity:	30.47
Fraction sp3 Carbons:	0.67
sp3 Carbons:	2

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