Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37687
Common Name:	Spermidine
Systematic Name:	(4-aminobutyl)(3-aminopropyl)amine
RefMet Name:	Spermidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	145.1579 (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:	C7H19N3
InChIKey:	ATHGHQPFGPMSJY-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	Dialkylamines [C0002228]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CCNCCCN)CN
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1102
CHEBI ID:	16610
HMDB ID:	HMDB0001257
KEGG ID:	C00315
Chemspider ID:	1071
METLIN ID:	254
BMRB ID:	bmse000955
MetaCyc ID:	SPERMIDINE
NP-MRD ID(NMR):	NP0000632
EPA CompTox DB:	DTXCID2016645
Plant Metabolite Hub(Pmhub):	MS000006789
PhytoHub ID:	PHUB000784

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	7
van der Waals Molecular volume:	162.66 Å3 molecule-1
Toplogical Polar Sufrace Area:	64.07 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	0
logP:	0.80
Molar Refractivity:	46.79
Fraction sp3 Carbons:	1.00
sp3 Carbons:	7

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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