Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	61517
Common Name:	D-penicillamine disulfide
Systematic Name:	(2S,2'S)-3,3'-disulfanediylbis(2-amino-3-methylbutanoic acid)
RefMet Name:	3,3'-Dithiodivaline
Synonyms:	(2S,2'S)-3,3'-dithiobis(2-amino-3-methylbutanoic acid); (2S,2'S)-3,3'-dithiobis(2-amino-3-methylbutyric acid); 3,3'-Dithiodi-D-valine; 3,3,3,',3'-tetramethyl-D-cystine; S,S'-bi(D-penicillamine) [PubChem Synonyms]
Exact Mass:	296.0864 (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:	C10H20N2O4S2
InChIKey:	POYPKGFSZHXASD-WDSKDSINSA-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]
SMILES:	CC(C)([C@H](C(=O)O)N)SSC(C)(C)[C@H](C(=O)O)N
Studies:	Available studies (via RefMet name)

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PubChem CID:	9882671
CHEBI ID:	61196

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