ContaminantDB: (R)-3-Hydroxy-tetradecanoic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 19:22:22 UTC

Update Date

2016-11-09 01:22:10 UTC

Accession Number

CHEM039939

Identification

Common Name

(R)-3-Hydroxy-tetradecanoic acid

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(R)-3-Hydroxy-tetradecanoate	Generator
(-)-3-Hydroxymyristic acid	HMDB
(3R)-Hydroxymyristic acid	HMDB
(R)-(-)-3-Hydroxytetradecanoic acid	HMDB
(R)-3-Hydroxymyristic acid	HMDB
beta-Hydroxymyristic acid	HMDB
beta-Hydroxytetradecanoic acid	HMDB
D-(-)-beta-Hydroxymyristic acid	HMDB
(-)-3-Hydroxymyristate	HMDB
(3R)-Hydroxymyristate	HMDB
(R)-(-)-3-Hydroxytetradecanoate	HMDB
(R)-3-Hydroxymyristate	HMDB
b-Hydroxymyristate	HMDB
b-Hydroxymyristic acid	HMDB
beta-Hydroxymyristate	HMDB
Β-hydroxymyristate	HMDB
Β-hydroxymyristic acid	HMDB
b-Hydroxytetradecanoate	HMDB
b-Hydroxytetradecanoic acid	HMDB
beta-Hydroxytetradecanoate	HMDB
Β-hydroxytetradecanoate	HMDB
Β-hydroxytetradecanoic acid	HMDB
D-(-)-b-Hydroxymyristate	HMDB
D-(-)-b-Hydroxymyristic acid	HMDB
D-(-)-beta-Hydroxymyristate	HMDB
D-(-)-Β-hydroxymyristate	HMDB
D-(-)-Β-hydroxymyristic acid	HMDB
(R)-3-Hydroxytetradecanoic acid	HMDB
(R)-3-Hydroxytetradecanoate	HMDB

Chemical Formula

C₁₄H₂₈O₃

Average Molecular Mass

244.370 g/mol

Monoisotopic Mass

244.204 g/mol

CAS Registry Number

Not Available

IUPAC Name

(3R)-3-hydroxytetradecanoic acid

Traditional Name

3-hydroxy-tetradecanoic acid

SMILES

[H][C@@](O)(CCCCCCCCCCC)CC(O)=O

InChI Identifier

InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1

InChI Key

ATRNZOYKSNPPBF-CYBMUJFWSA-N

Chemical Taxonomy

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
Hydroxy fatty acid
Beta-hydroxy acid
Hydroxy acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

(3R)-3-hydroxy fatty acid (CHEBI:42539 )
3-hydroxytetradecanoic acid (CHEBI:42539 )
Hydroxy fatty acids (LMFA01050322 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.03 g/L	ALOGPS
logP	4.69	ALOGPS
logP	4.14	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	69.4 m³·mol⁻¹	ChemAxon
Polarizability	30.86 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9500000000-d3837d6527b09790d09e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-05fr-9142000000-2b802003b701914b13b7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-0290000000-3cbad25621cd84dd55dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-057j-4960000000-28121e72e39700d4f373	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-77f13667a638fc0db127	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1490000000-041e325e3e96f0f26837	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a5d-4950000000-ceff7e67442b0ca855ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9600000000-2a651411e77e87c314c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1090000000-576941859c2295d4cb14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9110000000-be27ca1efc0330f18073	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9110000000-b5cfa3eff2f2e135cf70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-4390000000-0cbb960da18db3e0e662	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pb9-9310000000-0ff6d44ab8d422fb3b9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-29ad8b4130f67f29eb80	Spectrum