Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50016
Common Name:	D-penicillamine
Systematic Name:	(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;3-sulfanyl-D-valine
RefMet Name:	Penicillamine
Synonyms:	(-)-penicillamine; (S)-3,3-dimethylcysteine; 3-mercapto-D-valine; D-(-)-penicillamine; D-beta,beta-dimethylcysteine; PA [PubChem Synonyms]
Exact Mass:	149.0510 (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:	C5H11NO2S
InChIKey:	VVNCNSJFMMFHPL-VKHMYHEASA-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:	Valine and derivatives [C0004310]
MoNA MS spectra:	View MS spectra
SMILES:	CC(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:	5852
CHEBI ID:	7959
HMDB ID:	HMDB0014997
MetaCyc ID:	CPD-7702
Plant Metabolite Hub(Pmhub):	MS000015906

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