Showing Compound Tiglylcarnitine (FDB022980)

Record Information

Version

1.0

Creation date

2011-09-21 00:22:44 UTC

Update date

2019-11-26 03:21:06 UTC

Primary ID

FDB022980

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Tiglylcarnitine

Description

Tiglylcarnitine belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Thus, tiglylcarnitine is considered to be a fatty ester lipid molecule. Tiglylcarnitine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

CAS Number

64681-36-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3-{[(2E)-2-methylbut-2-enoyl]oxy}-4-(trimethylammonio)butanoate	ChEBI
3-{[(2e)-2-methylbut-2-enoyl]oxy}-4-(trimethylammonio)butanoate	ChEBI
3-{[(2E)-2-methylbut-2-enoyl]oxy}-4-(trimethylammonio)butanoic acid	Generator
3-{[(2e)-2-methylbut-2-enoyl]oxy}-4-(trimethylammonio)butanoic acid	Generator
Tiglyl-L-carnitine	HMDB
Tiglyl-l-carnitine	hmdb

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2.7	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	87.32 m³·mol⁻¹	ChemAxon
Polarizability	25.91 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

C12H21NO4

IUPAC name

3-{[(2E)-2-methylbut-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate

InChI Identifier

InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h6,10H,7-8H2,1-5H3/b9-6+

InChI Key

WURBQCVBQNMUQT-RMKNXTFCSA-N

Isomeric SMILES

C\C=C(/C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C

Average Molecular Weight

243.2994

Monoisotopic Molecular Weight

243.147058165

Classification

Description

Belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Acyl carnitines

Alternative Parents

Substituents

Acyl-carnitine
Branched fatty acid
Dicarboxylic acid or derivatives
Tetraalkylammonium salt
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid salt
Carboxylic acid derivative
Carboxylic acid
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

O-acylcarnitine (CHEBI:71179 )

Ontology

No ontology term

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
Predicted GC-MS	Tiglylcarnitine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9000000000-4ae822ead8e4331d0b41	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-3890000000-658980fc0a49ff84c058	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-4910000000-e52343a18415b605fbda	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pir-9100000000-5d51d3482a8530d3a0c2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-3190000000-11ea39113a6ecfa2df67	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0544-7940000000-b85e0eef7f13db4025de	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-9000000000-2d79ca02f305f46eeb31	2017-09-01	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

17216200

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

22833596

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB02366

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 Tiglylcarnitine (FDB022980)

Structure for FDB022980 (Tiglylcarnitine)