Showing Compound 2,4-Diaminobutyric acid (FDB022978)

Record Information

Version

1.0

Creation date

2011-09-21 00:22:42 UTC

Update date

2019-11-26 03:21:06 UTC

Primary ID

FDB022978

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2,4-Diaminobutyric acid

Description

2,4-Diaminobutyric acid, also known as Dbu or 2,4-diaminobutanoate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 2,4-Diaminobutyric acid exists in all living organisms, ranging from bacteria to humans. 2,4-Diaminobutyric acid has been detected, but not quantified in, milk (cow). This could make 2,4-diaminobutyric acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2,4-Diaminobutyric acid.

CAS Number

305-62-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(RS)-2,4-Diaminobutyric acid	HMDB
2,4-diamino-Butanoate	HMDB
2,4-diamino-butanoate	hmdb
2,4-diamino-Butanoic acid	HMDB
2,4-diamino-butanoic acid	hmdb
2,4-Diamino-butyrate	Generator, HMDB
2,4-diamino-Butyric acid	HMDB
2,4-diamino-butyric acid	hmdb
2,4-diamino-N-Butyric acid	HMDB
2,4-Diamino-n-butyric acid	hmdb

Showing 1 to 10 of 44 entries

Predicted Properties

Property	Value	Source
Water Solubility	270 g/L	ALOGPS
logP	-3.7	ALOGPS
logP	-4	ChemAxon
logS	0.36	ALOGPS
pKa (Strongest Acidic)	2.55	ChemAxon
pKa (Strongest Basic)	9.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.34 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	28.56 m³·mol⁻¹	ChemAxon
Polarizability	11.79 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

Chemical Formula

C4H10N2O2

IUPAC name

2,4-diaminobutanoic acid

InChI Identifier

InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)

InChI Key

OGNSCSPNOLGXSM-UHFFFAOYSA-N

Isomeric SMILES

NCCC(N)C(O)=O

Average Molecular Weight

118.1344

Monoisotopic Molecular Weight

118.074227574

Classification

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Amino fatty acid
Fatty acid
Fatty acyl
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic alpha-amino acid (CHEBI:64307 )
diamino acid (CHEBI:64307 )
gamma-amino acid (CHEBI:64307 )
Amino fatty acids (LMFA01100052 )

Ontology

Disposition

Biological location:

Subcellular:

Cytoplasm

Biofluid and excreta:

Role

Industrial application:

Drug

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2,4-Diaminobutyric acid, non-derivatized, GC-MS Spectrum	splash10-0fk9-1920000000-4022550ff40c74b94da2	Spectrum
GC-MS	2,4-Diaminobutyric acid, non-derivatized, GC-MS Spectrum	splash10-0uki-1910000000-34aec762a0d88f0ff2eb	Spectrum
GC-MS	2,4-Diaminobutyric acid, non-derivatized, GC-MS Spectrum	splash10-0h00-0920000000-ed1d230736f055292644	Spectrum
GC-MS	2,4-Diaminobutyric acid, non-derivatized, GC-MS Spectrum	splash10-0fe0-2900000000-011f7377726e8e3fba20	Spectrum
GC-MS	2,4-Diaminobutyric acid, non-derivatized, GC-MS Spectrum	splash10-0udi-0923000000-fcaabed9d8d79390c079	Spectrum
GC-MS	2,4-Diaminobutyric acid, non-derivatized, GC-MS Spectrum	splash10-0fk9-1920000000-4022550ff40c74b94da2	Spectrum
GC-MS	2,4-Diaminobutyric acid, non-derivatized, GC-MS Spectrum	splash10-0uki-1910000000-34aec762a0d88f0ff2eb	Spectrum
GC-MS	2,4-Diaminobutyric acid, non-derivatized, GC-MS Spectrum	splash10-0h00-0920000000-ed1d230736f055292644	Spectrum
GC-MS	2,4-Diaminobutyric acid, non-derivatized, GC-MS Spectrum	splash10-0fe0-2900000000-011f7377726e8e3fba20	Spectrum
GC-MS	2,4-Diaminobutyric acid, non-derivatized, GC-MS Spectrum	splash10-0udi-0923000000-fcaabed9d8d79390c079	Spectrum
Predicted GC-MS	2,4-Diaminobutyric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0089-9000000000-0ff95cc18b5212b1c153	Spectrum
Predicted GC-MS	2,4-Diaminobutyric acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0uk9-8900000000-25af6f5f252b501941e0	Spectrum
Predicted GC-MS	2,4-Diaminobutyric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2,4-Diaminobutyric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0udi-5900000000-c2bc7797818665414515	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0a4i-9000000000-86fc81ed1cba676fc615	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0a4i-9000000000-dbbf8294790c9cfa4247	2012-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0v4i-7900000000-ca2dc0489c4a710e50dd	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9000000000-72113ca7f0d0dd46ad4f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-787cd47720f4158a0201	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-3900000000-fd55d2abd69c5f1c09cd	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01b9-8900000000-d0f5d2df75ce6b002347	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9000000000-da3e8260fa5485a69ab1	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00xr-9700000000-fdbd4f0e5bb81c5569f4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-880db7b265999a2be6b5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-b2689f286fc18087ebce	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1900000000-de9219963e7858b4c55a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-4900000000-2a4facf9f300cca66157	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-d4591f1517185fa3d719	2021-09-24	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Spectrum

External Links

ChemSpider ID

457

ChEMBL ID

CHEMBL307931

KEGG Compound ID

Not Available

Pubchem Compound ID

470

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB02362

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2,4-Diaminobutyric acid (FDB022978)

Structure for FDB022978 (2,4-Diaminobutyric acid)