Showing Compound 3-Hydroxyhexadecanoylcarnitine (FDB029396)

Record Information

Version

1.0

Creation date

2011-09-21 01:55:06 UTC

Update date

2015-07-21 06:59:43 UTC

Primary ID

FDB029396

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Hydroxyhexadecanoylcarnitine

Description

3-Hydroxyhexadecanoylcarnitine belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. 3-Hydroxyhexadecanoylcarnitine is an extremely weak basic (essentially neutral) compound (based on its pKa).

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(4S)-4-[(3-Hydroxyhexadecanoyl)oxy]-4-(trimethylazaniumyl)butanoic acid	Generator
3-Hydroxypalmitoylcarnitine	HMDB
3-hydroxypalmitoylcarnitine	hmdb
b-Hydroxyhexadecanoylcarnitine	HMDB
b-Hydroxypalmitoylcarnitine	HMDB
b-hydroxypalmitoylcarnitine	hmdb
beta-Hydroxyhexadecanoylcarnitine	HMDB
beta-Hydroxypalmitoylcarnitine	HMDB
beta-hydroxypalmitoylcarnitine	hmdb

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	8.9e-05 g/L	ALOGPS
logP	0.86	ALOGPS
logP	1.13	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.66 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	138.52 m³·mol⁻¹	ChemAxon
Polarizability	50.68 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

C23H45NO5

IUPAC name

(4S)-4-[(3-hydroxyhexadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate

InChI Identifier

InChI=1S/C23H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)19-23(28)29-21(24(2,3)4)17-18-22(26)27/h20-21,25H,5-19H2,1-4H3/t20?,21-/m0/s1

InChI Key

MHJOYNGEDDXLLU-LBAQZLPGSA-N

Isomeric SMILES

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

Average Molecular Weight

415.6071

Monoisotopic Molecular Weight

415.329773555

Classification

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid salt
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Alcohol
Organooxygen compound
Organonitrogen compound
Organic zwitterion
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
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	3-Hydroxyhexadecanoylcarnitine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-7931000000-06147cf2cb17e45c14ee	Spectrum
Predicted GC-MS	3-Hydroxyhexadecanoylcarnitine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9721100000-4b19cc49dc61cdd3785e	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-1219200000-d58f8ee7b592094b3ec9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-2921000000-0e9f546080ad0da3b826	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-4910000000-6440f15e389c7df586b0	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0050900000-74a998abd3b1e2268a50	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-114i-1093100000-43dccb33ea5148864138	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ffx-5290000000-638875b32befe294d08d	2017-09-01	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

53481691

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB13336

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 3-Hydroxyhexadecanoylcarnitine (FDB029396)

Structure for FDB029396 (3-Hydroxyhexadecanoylcarnitine)