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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:40:48 UTC
Update Date2022-03-07 02:52:48 UTC
HMDB IDHMDB0031072
Secondary Accession Numbers
  • HMDB31072
Metabolite Identification
Common Name12-Methyltridecanoic acid
Description12-Methyltridecanoic acid, also known as 12-methyltridecancarbonsaeure or aseanostatin P1, 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 12-Methyltridecanoic acid.
Structure
Data?1563862078
Synonyms
ValueSource
12-MethyltridecancarbonsaeureChEBI
12-MethyltridecansaeureChEBI
12-Methyltridecylic acidChEBI
Aseanostatin P1ChEBI
C14:0 IsoChEBI
I14:0ChEBI
Iso-14:0ChEBI
Iso-C14:0ChEBI
12-MethyltridecylateGenerator
12-MethyltridecanoateGenerator
(+)-Isomyristic acidHMDB
12-Methyl-tridecanoic acidHMDB
Aseonostatin P1HMDB
Isomyristic acidHMDB
Tridecanoic acid, 12-methylHMDB
IsomyristateGenerator
12-Methyltridecanoic acidMeSH
Chemical FormulaC14H28O2
Average Molecular Weight228.3709
Monoisotopic Molecular Weight228.20893014
IUPAC Name12-methyltridecanoic acid
Traditional Name12-methyltridecanoic acid
CAS Registry Number2724-57-4
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 KeyYYVJAABUJYRQJO-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point53 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0016 g/LALOGPS
logP5.85ALOGPS
logP5.21ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity67.83 m³·mol⁻¹ChemAxon
Polarizability29.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.88331661259
DarkChem[M-H]-156.67131661259
DeepCCS[M+H]+157.31330932474
DeepCCS[M-H]-153.29430932474
DeepCCS[M-2H]-190.61630932474
DeepCCS[M+Na]+166.35830932474
AllCCS[M+H]+162.832859911
AllCCS[M+H-H2O]+159.432859911
AllCCS[M+NH4]+165.932859911
AllCCS[M+Na]+166.832859911
AllCCS[M-H]-164.032859911
AllCCS[M+Na-2H]-165.332859911
AllCCS[M+HCOO]-166.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
12-Methyltridecanoic acidCC(C)CCCCCCCCCCC(O)=O2627.4Standard polar33892256
12-Methyltridecanoic acidCC(C)CCCCCCCCCCC(O)=O1675.6Standard non polar33892256
12-Methyltridecanoic acidCC(C)CCCCCCCCCCC(O)=O1748.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
12-Methyltridecanoic acid,1TMS,isomer #1CC(C)CCCCCCCCCCC(=O)O[Si](C)(C)C1806.2Semi standard non polar33892256
12-Methyltridecanoic acid,1TBDMS,isomer #1CC(C)CCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C2052.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 12-Methyltridecanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9500000000-839ccb6bca0a7a59e9b22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 12-Methyltridecanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-007c-9320000000-0a589e054c5fec7240122017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 12-Methyltridecanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 10V, Positive-QTOFsplash10-01t9-0390000000-1fcb69c0123c1901f41c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 20V, Positive-QTOFsplash10-07f0-6930000000-b3ad5a5834a3f3d78d382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 40V, Positive-QTOFsplash10-0a4i-9200000000-9e5ec634573d94de1d692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 10V, Negative-QTOFsplash10-004i-0190000000-1315617aee32334d628d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 20V, Negative-QTOFsplash10-0059-2590000000-c120ca42c76ed366125f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 40V, Negative-QTOFsplash10-0a4i-9400000000-0c6f93c1481625c127352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 10V, Positive-QTOFsplash10-0551-9220000000-b69014cc16607fc02cfc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 20V, Positive-QTOFsplash10-0a4r-9000000000-31221aa1256e3fc4788f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-f7d444420e9e1aa2f49b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 10V, Negative-QTOFsplash10-004i-0090000000-729bd19938497f4fbd312021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 20V, Negative-QTOFsplash10-056r-0190000000-0aa51681227ab1202dc22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 40V, Negative-QTOFsplash10-0006-9410000000-3ea7d0051e92c594d5a22021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  2. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003074
KNApSAcK IDC00052549
Chemspider ID453842
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520298
PDB IDNot Available
ChEBI ID43722
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1621731
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.