Bovine Metabolome Database: Showing metabocard for Norspermidine (BMDB0011634)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:22:03 UTC

Update Date

2020-04-22 15:45:42 UTC

BMDB ID

BMDB0011634

Secondary Accession Numbers

BMDB11634

Metabolite Identification

Common Name

Norspermidine

Description

Norspermidine, also known as caldine or dipropylentriamin, belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. Norspermidine is a very strong basic compound (based on its pKa). Norspermidine exists in all living organisms, ranging from bacteria to humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,7-Diamino-4-azaheptane	ChEBI
3,3'-Iminobis(propylamine)	ChEBI
3,3'-Iminobispropylamine	ChEBI
3,3'-Iminodi(propylamine)	ChEBI
3,3-Diaminodipropylamine	ChEBI
4-Azaheptane-1,7-diamine	ChEBI
Dipropylenetriamine	ChEBI
N-(3-Aminopropyl)-1,3-propanediamine	ChEBI
N-(3-Aminopropyl)propane-1,3-diamine	ChEBI
N-3-Aminopropyl-1,3-diaminopropane	ChEBI
Bis(3-aminopropyl)amine	Kegg
-1,3-Propanediamine	HMDB
3, 3'-Diaminodipropylamine	HMDB
3, {3'-iminobis[propylamine]}	HMDB
3,3'-Diamino-dipropylamine	HMDB
3,3'-Diaminodipropylamine	HMDB
3,3'-Iminobis-1-propanamine	HMDB
3,3'-Iminobis-propylamine	HMDB
3,3'-Iminopropylamine	HMDB
4-Azaheptamethylenediamine	HMDB
Aminobis(propylamine)	HMDB
Caldine	HMDB
Dipropylene triamine	HMDB
Dipropylentriamin	HMDB
Imino-bis(3-propylamine)	HMDB
Iminobis(propylamine)	HMDB
Initiating explosive iminobispropylamine	HMDB
Initiating explosive iminobispropylamine (dot)	HMDB
N-(3-Aminopropyl)-1, 3-propanediamine	HMDB
N-3-Aminopropyl	HMDB
Bis(3,3'-aminopropyl)amine	HMDB
3,3'-Diaminopropylamine	HMDB
Norspermidine	ChEBI

Chemical Formula

C₆H₁₇N₃

Average Molecular Weight

131.2193

Monoisotopic Molecular Weight

131.142247559

IUPAC Name

bis(3-aminopropyl)amine

Traditional Name

norspermidine

CAS Registry Number

56-18-8

SMILES

NCCCNCCCN

InChI Identifier

InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2

InChI Key

OTBHHUPVCYLGQO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

polyazaalkane (CHEBI:16841 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-14 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-1.7	ChemAxon
logS	-0.04	ALOGPS
pKa (Strongest Basic)	10.4	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	64.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	40.32 m³·mol⁻¹	ChemAxon
Polarizability	16.71 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-2fe7f2c84b7ac5a1015c	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-001i-0900000000-e76eda3e2b74ed88d7ee	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-053r-7900000000-d2bbac4e463f15dc4beb	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-053r-9800000000-9831b1b2d26ead77bb90	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-001i-0900000000-52e20d6ccbdbbadf204a	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-00kb-9400000000-e7c781b49abb2c40bff5	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-0592-9000000000-c236ecd9d64d3e812b77	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-05fr-9000000000-a67dcf5d82b9e101ede8	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-05mo-9000000000-d86d6a1c51a6868a498f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-0900000000-52e20d6ccbdbbadf204a	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00kb-9400000000-5532ea2874d7f8cf6c6b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0592-9000000000-c236ecd9d64d3e812b77	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-05fr-9000000000-a67dcf5d82b9e101ede8	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-05mo-9000000000-d86d6a1c51a6868a498f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-9000000000-2905b6c621b8c4375eba	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-5900000000-d7547633c293620e2e63	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-549ec96a6b2cc4f881d8	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-9000000000-f97ba40a35801850bfaa	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-067j-7900000000-9edaf9e25e87e873057f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-f30bf2b82da69f216325	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-2900000000-f2c893d4cbb8db7f04ed	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0apl-9400000000-1e2b6452d5b9a58dcae6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-26cb076b25b0176b12c4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-80d92e7f1d06b41155e8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-3900000000-1629dea357713b1a5c53	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-9000000000-652df53898c4bf860731	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 500 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer