Showing Compound Pimelylcarnitine (FDB029388)

Record Information

Version

1.0

Creation date

2011-09-21 01:55:00 UTC

Update date

2015-07-21 06:59:43 UTC

Primary ID

FDB029388

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Pimelylcarnitine

Description

Pimelylcarnitine belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Pimelylcarnitine is an extremely weak basic (essentially neutral) compound (based on its pKa).

CAS Number

Not Available

Structure

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

Synonyms

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Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	-0.84	ALOGPS
logP	-3	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	103.73 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	97.27 m³·mol⁻¹	ChemAxon
Polarizability	32.37 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

C14H25NO6

IUPAC name

(4S)-4-[(6-carboxyhexanoyl)oxy]-4-(trimethylazaniumyl)butanoate

InChI Identifier

InChI=1S/C14H25NO6/c1-15(2,3)11(9-10-13(18)19)21-14(20)8-6-4-5-7-12(16)17/h11H,4-10H2,1-3H3,(H-,16,17,18,19)/t11-/m0/s1

InChI Key

AUWRHMAICBSXMC-NSHDSACASA-N

Isomeric SMILES

C[N+](C)(C)[C@H](CCC([O-])=O)OC(=O)CCCCCC(O)=O

Average Molecular Weight

303.3514

Monoisotopic Molecular Weight

303.168187537

Classification

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Tetraalkylammonium salt
Carboxylic acid salt
Carboxylic acid ester
Carboxylic acid
Hydrocarbon derivative
Organopnictogen compound
Organic salt
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
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	Pimelylcarnitine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-4930000000-ec7de156d9cda9bb7aad	Spectrum
Predicted GC-MS	Pimelylcarnitine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fdx-8911000000-348d3cccc277e4437e3c	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0191000000-43d3a4bf3589560b2b44	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-3920000000-242e09cd487fc5dab13e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9410000000-85ab5b4e84825faec47b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udl-0519000000-6a81df14b2da7386d262	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1931000000-1b0421fd494e69fb090f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9700000000-b4d9a88cb8065ca13aa0	2017-09-01	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30776712

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

53481675

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB13328

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 Pimelylcarnitine (FDB029388)

Structure for FDB029388 (Pimelylcarnitine)