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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-02-24 01:29:52 UTC

Update Date

2022-03-07 03:17:50 UTC

HMDB ID

HMDB0062210

Secondary Accession Numbers

HMDB62210

Metabolite Identification

Common Name

3-amino-propanal

Description

3-ammoniopropanal belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 3-ammoniopropanal is a very strong basic compound (based on its pKa). An organic cation that is the conjugate acid of 3-aminopropanal, formed by protonation of the amino group; major species at pH 7.3.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Aminopropanal	ChEBI
3-Ammoniopropanal(1+)	ChEBI

Chemical Formula

C₃H₈NO

Average Molecular Weight

74.102

Monoisotopic Molecular Weight

74.060040302

IUPAC Name

3-oxopropan-1-aminium

Traditional Name

3-ammoniopropanal

CAS Registry Number

Not Available

SMILES

[NH3+]CCC=O

InChI Identifier

InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1

InChI Key

PCXDJQZLDDHMGX-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-hydrogen aldehydes

Alternative Parents

Substituents

Alpha-hydrogen aldehyde
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ammonium ion (CHEBI:58374 )
organic cation (CHEBI:58374 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062210)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	31.5 g/l	ALOGPS
LogP	-2.27	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.3	ALOGPS
logP	-1.1	ChemAxon
logS	-0.54	ALOGPS
pKa (Strongest Acidic)	16.42	ChemAxon
pKa (Strongest Basic)	9.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	44.71 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	31.07 m³·mol⁻¹	ChemAxon
Polarizability	8.06 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	114.64	30932474
DeepCCS	[M-H]-	112.744	30932474
DeepCCS	[M-2H]-	147.978	30932474
DeepCCS	[M+Na]+	122.067	30932474
AllCCS	[M+H]+	119.6	32859911
AllCCS	[M+H-H2O]+	115.1	32859911
AllCCS	[M+NH4]+	123.7	32859911
AllCCS	[M+Na]+	124.9	32859911
AllCCS	[M-H]-	131.7	32859911
AllCCS	[M+Na-2H]-	137.3	32859911
AllCCS	[M+HCOO]-	143.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-amino-propanal	[NH3+]CCC=O	1450.3	Standard polar	33892256
3-amino-propanal	[NH3+]CCC=O	618.5	Standard non polar	33892256
3-amino-propanal	[NH3+]CCC=O	670.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-amino-propanal,1TMS,isomer #1	C[Si](C)(C)OC=CC[NH3+]	940.6	Semi standard non polar	33892256
3-amino-propanal,1TMS,isomer #1	C[Si](C)(C)OC=CC[NH3+]	848.5	Standard non polar	33892256
3-amino-propanal,1TMS,isomer #1	C[Si](C)(C)OC=CC[NH3+]	1102.8	Standard polar	33892256
3-amino-propanal,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CC[NH3+]	1163.5	Semi standard non polar	33892256
3-amino-propanal,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CC[NH3+]	1091.7	Standard non polar	33892256
3-amino-propanal,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CC[NH3+]	1276.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-amino-propanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-9000000000-34e3bed17f1d012bd791	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-amino-propanal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-amino-propanal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-amino-propanal 10V, Positive-QTOF	splash10-0ab9-9000000000-d38b3e8bded38ef5e642	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-amino-propanal 20V, Positive-QTOF	splash10-0a4i-9000000000-53f73e199dfbdd1d1725	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-amino-propanal 40V, Positive-QTOF	splash10-0a70-9000000000-eac8caf36b3be5a3545a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-amino-propanal 10V, Positive-QTOF	splash10-052b-9000000000-ac17902d6155f94ac29f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-amino-propanal 20V, Positive-QTOF	splash10-0a4j-9000000000-02002d40987895f649d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-amino-propanal 40V, Positive-QTOF	splash10-052r-9000000000-6e045f62fac39fe9021d	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21286229

PDB ID

Not Available

ChEBI ID

58374

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3-amino-propanal (HMDB0062210)

MOL for HMDB0062210 (3-amino-propanal)

3D MOL for HMDB0062210 (3-amino-propanal)

3D SDF for HMDB0062210 (3-amino-propanal)

3D-SDF for HMDB0062210 (3-amino-propanal)

PDB for HMDB0062210 (3-amino-propanal)

3D PDB for HMDB0062210 (3-amino-propanal)

SMILES for HMDB0062210 (3-amino-propanal)

INCHI for HMDB0062210 (3-amino-propanal)

Structure for HMDB0062210 (3-amino-propanal)

3D Structure for HMDB0062210 (3-amino-propanal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra