Showing Compound L-2,4-diaminobutanoate (FDB030953)

Record Information

Version

1.0

Creation date

2015-05-07 20:36:05 UTC

Update date

2019-11-26 03:21:59 UTC

Primary ID

FDB030953

Secondary Accession Numbers

FDB012588

Chemical Information

FooDB Name

L-2,4-diaminobutanoate

Description

2,4-diaminobutyric acid, also known as L-2,4-diaminobutanoate or alpha,gamma-diaminobutyrate, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. 2,4-diaminobutyric acid is soluble (in water) and a moderately acidic compound (based on its pKa). 2,4-diaminobutyric acid can be synthesized from butyric acid. 2,4-diaminobutyric acid is also a parent compound for other transformation products, including but not limited to, N(4)-acetyl-L-2,4-diaminobutyric acid, (2S)-2-acetamido-4-aminobutanoic acid, and L-alpha-amino-gamma-oxalylaminobutyric acid. 2,4-diaminobutyric acid can be found in a number of food items such as caraway, chia, atlantic herring, and chayote, which makes 2,4-diaminobutyric acid a potential biomarker for the consumption of these food products. 2,4-diaminobutyric acid can be found primarily in blood and urine. Moreover, 2,4-diaminobutyric acid is found to be associated with alzheimer's disease.

CAS Number

1758-80-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(S)-2,4-diamino-Butanoate	HMDB
(S)-2,4-diamino-Butanoic acid	HMDB
(S)-2,4-Diaminobutanoate	Generator
(S)-2,4-Diaminobutanoic acid	ChEBI
(S)-2,4-Diaminobutyric acid	HMDB
2,4-Diaminobutyric acid	MeSH, HMDB
2,4-Diaminobutyric acid dihydrochloride, (+-)-isomer	MeSH, HMDB
2,4-Diaminobutyric acid dihydrochloride, (S)-isomer	MeSH, HMDB
2,4-Diaminobutyric acid monohydrochloride, (+-)-isomer	MeSH, HMDB
2,4-Diaminobutyric acid monohydrochloride, (S)-isomer	MeSH, HMDB

Showing 1 to 10 of 31 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)	10.25	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	11.89 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

(2S)-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)/t3-/m0/s1

InChI Key

OGNSCSPNOLGXSM-VKHMYHEASA-N

Isomeric SMILES

NCC[C@H](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 l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2,4-diaminobutyric acid (CHEBI:48950 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Animal

Biological location:

Biofluid and excreta:

Subcellular:

Cell and elements:

Extracellular

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

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	L-2,4-Diaminobutanoic acid, 3 TMS, GC-MS Spectrum	splash10-0udi-0910000000-c063d8231376ede53de2	Spectrum
GC-MS	L-2,4-Diaminobutanoic acid, 5 TMS, GC-MS Spectrum	splash10-0fe0-2910000000-db971ca13fbd6bdfb5f2	Spectrum
GC-MS	L-2,4-Diaminobutanoic acid, 4 TMS, GC-MS Spectrum	splash10-0fki-1930000000-f3933f38127537d9d178	Spectrum
GC-MS	L-2,4-Diaminobutanoic acid, non-derivatized, GC-MS Spectrum	splash10-0udi-0910000000-c063d8231376ede53de2	Spectrum
GC-MS	L-2,4-Diaminobutanoic acid, non-derivatized, GC-MS Spectrum	splash10-0fe0-2910000000-db971ca13fbd6bdfb5f2	Spectrum
GC-MS	L-2,4-Diaminobutanoic acid, non-derivatized, GC-MS Spectrum	splash10-0fki-1930000000-f3933f38127537d9d178	Spectrum
Predicted GC-MS	L-2,4-Diaminobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0089-9000000000-0ff95cc18b5212b1c153	Spectrum
Predicted GC-MS	L-2,4-Diaminobutanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0uk9-8900000000-25af6f5f252b501941e0	Spectrum
Predicted GC-MS	L-2,4-Diaminobutanoic 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 - LC-ESI-QQ , positive	splash10-0uxr-1900000000-499115725bc286b22b97	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0uk9-9800000000-2846e6524438703ab54d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0ab9-9000000000-d101f60f5f0933b1cc22	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4l-9000000000-b4fce69a41761f7bd63e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-9000000000-235022305b68ba272d34	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-106r-9700000000-6ecfd43a641703f25d64	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9100000000-b709fbaf63ddc2f4c0df	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-76fb37fe98b182da1a5b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-2900000000-3208832c46b361f3099e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-8900000000-2ec3d4f8ca96f4005562	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9000000000-045583f642e304aeaaf7	2016-08-03	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

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

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

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound L-2,4-diaminobutanoate (FDB030953)

Structure for FDB030953 (L-2,4-diaminobutanoate)