Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37023
Common Name:	1,3-Diaminopropane
Systematic Name:	propane-1,3-diamine
RefMet Name:	1,3-Diaminopropane
Synonyms:	[PubChem Synonyms]
Exact Mass:	74.0844 (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:	C3H10N2
InChIKey:	XFNJVJPLKCPIBV-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(CN)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:	428
CHEBI ID:	15725
HMDB ID:	HMDB0000002
KEGG ID:	C00986
Chemspider ID:	415
METLIN ID:	5081
BMRB ID:	bmse000872
MetaCyc ID:	CPD-313
NP-MRD ID(NMR):	NP0000843
EPA CompTox DB:	DTXCID301906
Plant Metabolite Hub(Pmhub):	MS000006680

Calculated physicochemical properties (?):

Heavy Atoms:	5
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	82.46 Å3 molecule-1
Toplogical Polar Sufrace Area:	52.04 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	0
logP:	-0.14
Molar Refractivity:	23.71
Fraction sp3 Carbons:	1.00
sp3 Carbons:	3

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