Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56874
Common Name:	N-[(E)-4-aminobutylidene]propane-1,3-diamine
Systematic Name:	N-[(1E)-4-aminobutylidene]propane-1,3-diamine
Synonyms:	Dehydrospermidine [PubChem Synonyms]
Exact Mass:	143.1422 (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:	C7H17N3
InChIKey:	YAVLYBVKPXLZEQ-UXBLZVDNSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Imines [C0000117]
ClassyFire direct parent:	Shiff bases [C0002394]
SMILES:	C(C/C=N/CCCN)CN
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	23657850
CHEBI ID:	48007
HMDB ID:	HMDB0012925
Plant Metabolite Hub(Pmhub):	MS000024850

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