Showing Compound trans-2-Dodecenoylcarnitine (FDB029386)

Record Information

Version

1.0

Creation date

2011-09-21 01:54:58 UTC

Update date

2019-11-26 03:21:31 UTC

Primary ID

FDB029386

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

trans-2-Dodecenoylcarnitine

Description

trans-2-Dodecenoylcarnitine belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. trans-2-Dodecenoylcarnitine is an extremely weak basic (essentially neutral) compound (based on its pKa).

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	3.4e-05 g/L	ALOGPS
logP	0.16	ALOGPS
logP	0.81	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	4.13	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	15	ChemAxon
Refractivity	119.7 m³·mol⁻¹	ChemAxon
Polarizability	40.46 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C19H35NO4

IUPAC name

(4S)-4-(dodec-2-enoyloxy)-4-(trimethylazaniumyl)butanoate

InChI Identifier

InChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(20(2,3)4)15-16-18(21)22/h13-14,17H,5-12,15-16H2,1-4H3/t17-/m0/s1

InChI Key

JEOZLTJHDSKQIT-KRWDZBQOSA-N

Isomeric SMILES

CCCCCCCCCC=CC(=O)O[C@@H](CCC([O-])=O)[N+](C)(C)C

Average Molecular Weight

341.4855

Monoisotopic Molecular Weight

341.256608613

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Tetraalkylammonium salt
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid salt
Carboxylic acid derivative
Carboxylic acid
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	trans-2-Dodecenoylcarnitine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000x-5920000000-1a3f42a7bb7f78f6fd25	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006y-1449000000-4d5f18101fd4b462d78f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f76-2900000000-29587e92e32fce38cbdd	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9400000000-0264a0e67fea7ce75595	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002f-0519000000-ea501ed93964249ff1a1	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-0931000000-956fd9059c7c922eb157	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbd-4900000000-c91b256ba56f3f8abb22	2017-09-01	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30776709

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

53481671

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB13326

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

Cow milk, pasteurized, vitamin A + D added, 0% fat	0.31000 - 0.31000 uM	0.31000 uM	EXPERIMENTAL
Cow milk, pasteurized, vitamin A + D added, 1% fat	0.34000 - 0.34000 uM	0.34000 uM	EXPERIMENTAL
Cow milk, pasteurized, vitamin A + D added, 2% fat	0.29000 - 0.29000 uM	0.29000 uM	EXPERIMENTAL
Cow milk, pasteurized, vitamin D added, 3.25% fat	0.36000 - 0.36000 uM	0.36000 uM	EXPERIMENTAL
Milk (Cow)	0.25000 - 0.30000 uM	0.27250 uM	30994344
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