Showing Compound 3-Dehydrocarnitine (FDB028811)

Record Information

Version

1.0

Creation date

2011-09-21 01:45:18 UTC

Update date

2015-07-21 06:59:32 UTC

Primary ID

FDB028811

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Dehydrocarnitine

Description

3-Dehydrocarnitine is a member of the carnitine family that is an intermediate in carnitine degradation. It can be formed from either D-carnitine or L-carnitine and the enzyme responsible for this oxidation reaction is (S)-carnitine 3-dehydrogenase (EC 1.1.1.254) or Carnitine 3-dehydrogenase (EC 1.1.1.108) respectively. Carnitine is a quaternary ammonium compound biosynthesized from the amino acids lysine and methionine. In living cells, it is required for the transport of fatty acids from the cytosol into the mitochondria during the breakdown of lipids (or fats) for the generation of metabolic energy. [HMDB]

CAS Number

10457-99-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium	HMDB
3-Carboxy-N,N,N-trimethyl-2-oxopropan-1-aminium	HMDB
3-carboxy-N,N,N-trimethyl-2-oxopropan-1-aminium	hmdb
3-oxo-4-(Trimethylammonio)butanoate	ChEBI
3-oxo-4-(Trimethylammonio)butanoic acid	Generator

Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.04 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-4.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-8.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.72 m³·mol⁻¹	ChemAxon
Polarizability	16.08 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

C7H13NO3

IUPAC name

3-oxo-4-(trimethylazaniumyl)butanoate

InChI Identifier

InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3

InChI Key

YNOWULSFLVIUDH-UHFFFAOYSA-N

Isomeric SMILES

C[N+](C)(C)CC(=O)CC([O-])=O

Average Molecular Weight

159.183

Monoisotopic Molecular Weight

159.089543287

Classification

Description

Belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Short-chain keto acids and derivatives

Direct Parent

Short-chain keto acids and derivatives

Alternative Parents

Substituents

Beta-keto acid
Short-chain keto acid
1,3-dicarbonyl compound
Alpha-aminoketone
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid salt
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ammonium betaine (CHEBI:57885 )
a small molecule (3-DE-H-CARNITINE )

Ontology

Disposition

Biological location:

Biofluid and excreta:

Source:

Endogenous

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	3-Dehydrocarnitine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9100000000-48a9f09b18771a584213	Spectrum
Predicted GC-MS	3-Dehydrocarnitine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Dehydrocarnitine, 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	splash10-03dl-0900000000-aeb6eb576f6ef1b5e0dc	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-0900000000-8132a40779df66d88195	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-9000000000-fa4cb3f532a0edad1395	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1900000000-968fad178ea0d8d3323e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3900000000-3f73132f1b1134a297cb	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0536-9000000000-1d039ed9a3579485a282	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-bae995f985c28e19f14c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9600000000-64c4aa2c4cea1dbe3c72	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-7ab6b27ea9f8d124cbe4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-5900000000-d4dcf40de75bf11edc51	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f7x-9100000000-38d8bba838a4cc956633	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-213cfc2d6d3e2baa50e0	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

5360148

ChEMBL ID

Not Available

KEGG Compound ID

C02636

Pubchem Compound ID

6991982

Pubchem Substance ID

Not Available

ChEBI ID

16758

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB12154

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

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 3-Dehydrocarnitine (FDB028811)

Structure for FDB028811 (3-Dehydrocarnitine)