Livestock Metabolome Database: Showing metabocard for 11-Methyldodecanoic acid (LMDB00824)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-30 18:57:19 UTC

Update Date

2016-08-01 19:17:42 UTC

Lmdb

LMDB00824

Secondary Accession Numbers

None

Metabolite Identification

Common Name

11-Methyldodecanoic acid

Description

isotridecanoic acid, also known as 13:0 iso or 11-methyllauric acid, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on isotridecanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
11-Methyllauric acid	ChEBI
13:0 Iso	ChEBI
C13:0 Iso	ChEBI
I13:0	ChEBI
Iso-C13:0	ChEBI
11-Methyllaate	Generator
11-Methyllaic acid	Generator
Isotridecanoate	Generator
11-Methyldodecanoate	Generator

Chemical Formula

C₁₃H₂₆O₂

Average Molecular Weight

214.349

Monoisotopic Molecular Weight

214.193280077

IUPAC Name

11-methyldodecanoic acid

Traditional Name

isoundecylic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)

InChI Key

SIOLDWZBFABPJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Branched fatty acid
Monocarboxylic 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

medium-chain fatty acid (CHEBI:77359 )
branched-chain saturated fatty acid (CHEBI:77359 )
methyl-branched fatty acid (CHEBI:77359 )
Branched fatty acids (LMFA01020006 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.25	ALOGPS
logP	4.77	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	63.23 m³·mol⁻¹	ChemAxon
Polarizability	27.68 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0920000000-5e6e6e9d3fdf71bb6ffa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066s-5910000000-c6d5294fa70e28a2216b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-babbb5b81854c6e8b345	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0390000000-af7dca9a296a557afab3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xs-1960000000-899919043211578a6a41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9400000000-c0532f7b891a8cd71c92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05ts-9310000000-0c6011f837dc4fa02991	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-7d580933d3dc8b0f64f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-979ea4e1fee2e9201af6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-2d11d0bb0b3968669fbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dj-0690000000-07f18e1b3aaffff19c1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002g-9600000000-727fd5fe87096b6afb7f	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Milk

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	14168161	details

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0304761

FooDB ID

FDB098117

Phenol Explorer ID

Not Available

KNApSAcK ID

C00052542

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

30548

ChEBI ID

77359

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 11-Methyldodecanoic acid (LMDB00824)

Structure for LMDB00824 (11-Methyldodecanoic acid)