Showing Compound Glutarate semialdehyde (FDB028876)

Record Information

Version

1.0

Creation date

2011-09-21 01:46:36 UTC

Update date

2015-07-21 06:59:33 UTC

Primary ID

FDB028876

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Glutarate semialdehyde

Description

In the lysine degradation IV pathway, glutarate semialdehyde reacts with NADP+ and H2O to produce glutarate, NADPH, and H+. In this pathway, glutarate semialdehyde is produced by the reaction between 5-aminopentanoate and 2-ketoglutarate, with L-glutamate as a byproduct. The enzyme responsible for this reaction is 5-aminovalerate aminotransferase. In the lysine degradation III pathway, glutarate semialdehyde reacts with NAD+ and H2O to produce glutarate and NADH. In this pathway, glutarate semialdehyde is produced by the reaction between 5-aminopentanoate and 2-ketoglutarate, with L-glutamate as a byproduct. The enzyme responsible for this reaction is 5-aminovalerate aminotransferase. [HMDB]

CAS Number

5746-02-1

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Show entries

Search:

Synonym	Source
2-Formylethylacetate	Generator
2-Formylethylacetic acid	ChEBI
4-Formylbutyrate	Generator
4-Formylbutyric acid	ChEBI
5-oxo-Pentanoate	HMDB, Generator
5-oxo-pentanoate	hmdb
5-oxo-Pentanoic acid	HMDB
5-oxo-pentanoic acid	hmdb
5-oxo-Valerate	Generator
5-oxo-Valeriansaeure	ChEBI

Showing 1 to 10 of 19 entries

Predicted Properties

Property	Value	Source
Water Solubility	103 g/L	ALOGPS
logP	-0.07	ALOGPS
logP	-0.11	ChemAxon
logS	-0.05	ALOGPS
pKa (Strongest Acidic)	4.33	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	27.21 m³·mol⁻¹	ChemAxon
Polarizability	11.26 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

C5H8O3

IUPAC name

5-oxopentanoic acid

InChI Identifier

InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)

InChI Key

VBKPPDYGFUZOAJ-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)CCCC=O

Average Molecular Weight

116.1152

Monoisotopic Molecular Weight

116.047344122

Classification

Description

Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Straight chain fatty acids

Alternative Parents

Substituents

Straight chain fatty acid
Alpha-hydrogen aldehyde
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

aldehydic acid (CHEBI:39153 )
omega-oxo fatty acid (CHEBI:39153 )
oxopentanoic acid (CHEBI:39153 )
Oxo fatty acids (LMFA01060161 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

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
Predicted GC-MS	Glutarate semialdehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002f-9000000000-d31fc19221f57a126096	Spectrum
Predicted GC-MS	Glutarate semialdehyde, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9300000000-3c7940e0ecc4c8f8e47e	Spectrum
Predicted GC-MS	Glutarate semialdehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9200000000-f7b6804cb8f91e8494df	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006t-9000000000-4849c70b25a2d4f8af7c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054o-9000000000-7421063eb00645aa2283	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-5900000000-c1f4c5abe2f30f8c5b31	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-9400000000-a3a1cefada4e242ec22f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-b82291299befed9ad4c5	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006y-9000000000-2e6eade4cb5067e0ff57	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0596-9000000000-5ccdfa4d862c64289ea5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-233295c53b43e378a277	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9100000000-832bd65f9e6872e77aad	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-9000000000-2893696f938f857ab95d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-7f6df800f91cc51402a1	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

388989

ChEMBL ID

Not Available

KEGG Compound ID

C03273

Pubchem Compound ID

439963

Pubchem Substance ID

Not Available

ChEBI ID

39153

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB12233

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

Show entries

Search:

Food	Content Range	Average	Reference

Anatidae	Expected but not quantified	Not Available	HMDB
Beefalo	Expected but not quantified	Not Available	HMDB
Bison	Expected but not quantified	Not Available	HMDB
Buffalo	Expected but not quantified	Not Available	HMDB
Cattle (Beef, Veal)	Expected but not quantified	Not Available	HMDB
Chicken	Expected but not quantified	Not Available	HMDB
Columbidae (Dove, Pigeon)	Expected but not quantified	Not Available	HMDB
Deer	Expected but not quantified	Not Available	HMDB
Domestic goat	Expected but not quantified	Not Available	HMDB
Domestic pig	Expected but not quantified	Not Available	HMDB