Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43284
Common Name:	Melphalan
Systematic Name:	(2S)-2-amino-3-{4-[bis(2-chloroethyl)amino]phenyl}propanoic acid
RefMet Name:	Melphalan
Synonyms:	[PubChem Synonyms]
Exact Mass:	304.0745 (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:	C13H18Cl2N2O2
InChIKey:	SGDBTWWWUNNDEQ-LBPRGKRZSA-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:	Phenylalanine and derivatives [C0004321]
SMILES:	c1cc(ccc1C[C@@H](C(=O)O)N)N(CCCl)CCCl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	460612
CHEBI ID:	28876
HMDB ID:	HMDB0015176
KEGG ID:	C07122
Chemspider ID:	405297
EPA CompTox DB:	DTXCID7011569
Plant Metabolite Hub(Pmhub):	MS000001709

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