Showing Compound Tetradecanedioic acid (FDB022293)

Record Information

Version

1.0

Creation date

2011-09-21 00:11:39 UTC

Update date

2015-10-09 22:27:45 UTC

Primary ID

FDB022293

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Tetradecanedioic acid

Description

Tetradecanedioic acid, also known as 1,14-tetradecanedioate or NSC 9504, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on Tetradecanedioic acid.

CAS Number

821-38-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1,12-Dodecanedicarboxylic acid	ChEBI
1,14-Tetradecanedioic acid	ChEBI
Dodecamethylenedicarboxylic acid	ChEBI
NSC 9504	ChEBI
Tetradecane-1,14-dioic acid	ChEBI
1,12-Dodecanedicarboxylate	Generator
1,14-Tetradecanedioate	Generator
Dodecamethylenedicarboxylate	Generator
Tetradecane-1,14-dioate	Generator
Tetradecanedioate	Generator
Tetradecanedicarboxylate	HMDB
Tetradecanedicarboxylic acid	HMDB
Tetradecanedioic acid	hmdb

Predicted Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	3.63	ALOGPS
logP	4.05	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	69.55 m³·mol⁻¹	ChemAxon
Polarizability	31.11 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

C14H26O4

IUPAC name

tetradecanedioic acid

InChI Identifier

InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)

InChI Key

HQHCYKULIHKCEB-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)CCCCCCCCCCCCC(O)=O

Average Molecular Weight

258.3538

Monoisotopic Molecular Weight

258.18310932

Classification

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha,omega-dicarboxylic acid (CHEBI:76308 )
Dicarboxylic acids (LMFA01170018 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Subcellular:

Biofluid and excreta:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Tetradecanedioic acid, 2 TMS, GC-MS Spectrum	splash10-0gea-5931000000-7d708613c692157ca720	Spectrum
GC-MS	Tetradecanedioic acid, non-derivatized, GC-MS Spectrum	splash10-0gea-5931000000-7d708613c692157ca720	Spectrum
Predicted GC-MS	Tetradecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06to-2900000000-09da70a8cbdaf5efb1ee	Spectrum
Predicted GC-MS	Tetradecanedioic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0079-8792000000-ed152a72b2036b1e463a	Spectrum
Predicted GC-MS	Tetradecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetradecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetradecanedioic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetradecanedioic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetradecanedioic acid, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)	splash10-0a4i-0090000000-68cf7f448aa88f51f1fd	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-000j-1590000000-617ed9d896a7b93f24b2	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-0a4r-7090000000-b1a301623bc52c836e52	2012-07-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0090000000-54e68e29d3fdf7badb46	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06r7-1980000000-d0bd64117d133e967026	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbl-6900000000-d2da62ee3049acfbecb0	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-9f8937fcc871a66736d3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-0090000000-832aea5a1ccea7a25241	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9220000000-d36f64ab6fa1af70a412	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0590000000-3311683356eaf5ac613b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mw-9740000000-800bffa13a66b1ce3634	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9100000000-5ee74e2123cc109c39f6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-da808ed15b9927bca9a9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-0e4998477f65560e24b4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052o-8920000000-d02f76466c638d083970	2021-09-24	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	Spectrum

External Links

ChemSpider ID

12630

ChEMBL ID

Not Available

KEGG Compound ID

C11002

Pubchem Compound ID

13185

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00872

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

Food	Content Range	Average	Reference
Food			Reference

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

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Tetradecanedioic acid (FDB022293)

Structure for FDB022293 (Tetradecanedioic acid)