Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37686
Common Name:	Spermine
Systematic Name:	(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine
RefMet Name:	Spermine
Synonyms:	[PubChem Synonyms]
Exact Mass:	202.2157 (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:	C10H26N4
InChIKey:	PFNFFQXMRSDOHW-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	Dialkylamines [C0002228]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CCNCCCN)CNCCCN
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:	1103
CHEBI ID:	15746
HMDB ID:	HMDB0001256
KEGG ID:	C00750
Chemspider ID:	1072
METLIN ID:	255
BMRB ID:	bmse000117
MetaCyc ID:	SPERMINE
NP-MRD ID(NMR):	NP0000522
Plant Metabolite Hub(Pmhub):	MS000000500

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	225.56 Å3 molecule-1
Toplogical Polar Sufrace Area:	76.10 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	0
logP:	1.35
Molar Refractivity:	65.26
Fraction sp3 Carbons:	1.00
sp3 Carbons:	10

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