Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38124
Common Name:	Cadaverine
Systematic Name:	pentane-1,5-diamine
RefMet Name:	Cadaverine
Synonyms:	[PubChem Synonyms]
Exact Mass:	102.1157 (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:	C5H14N2
InChIKey:	VHRGRCVQAFMJIZ-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty amines
LIPID MAPS subclass:	Monoalkylamines
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CCN)CCN
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	273
CHEBI ID:	18127
HMDB ID:	HMDB0002322
KEGG ID:	C01672
Chemspider ID:	13866593
METLIN ID:	3236
BMRB ID:	bmse000072
MetaCyc ID:	CADAVERINE
NP-MRD ID(NMR):	NP0000244
EPA CompTox DB:	DTXCID9040479
Plant Metabolite Hub(Pmhub):	MS000008081
PhytoHub ID:	PHUB000774

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