Milk Composition Database: Showing metabocard for 12-Methyltridecanoic acid (BMDB0062048)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-06-25 21:46:39 UTC

Update Date

2020-06-04 21:30:15 UTC

MCDB ID

BMDB0062048

Secondary Accession Numbers

BMDB62048

Metabolite Identification

Common Name

12-Methyltridecanoic acid

Description

12-Methyltridecanoic acid, also known as aseanostatin P1 or 12-methyltridecancarbonsaeure, 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. 12-Methyltridecanoic acid exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
12-Methyltridecancarbonsaeure	ChEBI
12-Methyltridecansaeure	ChEBI
12-Methyltridecylic acid	ChEBI
Aseanostatin P1	ChEBI
C14:0 Iso	ChEBI
I14:0	ChEBI
Iso-14:0	ChEBI
Iso-C14:0	ChEBI
12-Methyltridecylate	Generator
12-Methyltridecanoate	Generator
(+)-Isomyristic acid	HMDB
12-Methyl-tridecanoic acid	HMDB
Aseonostatin P1	HMDB
Isomyristic acid	HMDB
Tridecanoic acid, 12-methyl	HMDB
Isomyristate	Generator
12-Methyltridecanoic acid	MeSH

Chemical Formula

C₁₄H₂₈O₂

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

IUPAC Name

12-methyltridecanoic acid

Traditional Name

12-methyltridecanoic acid

CAS Registry Number

2724-57-4

SMILES

CC(C)CCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)

InChI Key

YYVJAABUJYRQJO-UHFFFAOYSA-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
Methyl-branched 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

long-chain fatty acid (CHEBI:43722 )
branched-chain saturated fatty acid (CHEBI:43722 )
Branched fatty acids (LMFA01020007 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	53 °C	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	5.85	ALOGPS
logP	5.21	ChemAxon
logS	-5.2	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	11	ChemAxon
Refractivity	67.83 m³·mol⁻¹	ChemAxon
Polarizability	29.83 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9500000000-839ccb6bca0a7a59e9b2	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-007c-9320000000-0a589e054c5fec724012	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01t9-0390000000-1fcb69c0123c1901f41c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-07f0-6930000000-b3ad5a5834a3f3d78d38	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9200000000-9e5ec634573d94de1d69	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-1315617aee32334d628d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-2590000000-c120ca42c76ed366125f	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9400000000-0c6f93c1481625c12735	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0551-9220000000-b69014cc16607fc02cfc	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9000000000-31221aa1256e3fc4788f	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-f7d444420e9e1aa2f49b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-729bd19938497f4fbd31	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0190000000-0aa51681227ab1202dc2	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9410000000-3ea7d0051e92c594d5a2	2021-09-24	View Spectrum