Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37315
Common Name:	Desmosine
Systematic Name:	3,5-bis[(3S)-3-amino-3-carboxypropyl]-4-[(4S)-4-amino-4-carboxybutyl]-1-(5-amino-5-carboxypentyl)pyridin-1-ium
RefMet Name:	Desmosine
Synonyms:	[PubChem Synonyms]
Exact Mass:	526.2877 (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:	C24H40N5O8
InChIKey:	VEVRNHHLCPGNDU-NIVVRJPPSA-O
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Tetracarboxylic acids and derivatives [C0002966]
ClassyFire direct parent:	Tetracarboxylic acids and derivatives [C0002966]
SMILES:	C(CC[n+]1cc(CC[C@@H](C(=O)O)N)c(CCC[C@@H](C(=O)O)N)c(CC[C@@H](C(=O)O)N)c1)CC(C(=O)O)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	53477704
CHEBI ID:	37628
HMDB ID:	HMDB0000572
METLIN ID:	5554

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