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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:42 UTC
Update Date2022-03-07 02:49:13 UTC
HMDB IDHMDB0002221
Secondary Accession Numbers
  • HMDB02221
Metabolite Identification
Common Name2,6,10-Trimethylundecanoic acid
Description2,6,10-Trimethylundecanoic 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 a significant number of articles have been published on 2,6,10-Trimethylundecanoic acid.
Structure
Data?1582752237
Synonyms
ValueSource
2,6,10-TrimethylundecanoateGenerator
2,6,10-Trimethyl-undecanoateGenerator, HMDB
Chemical FormulaC14H28O2
Average Molecular Weight228.3709
Monoisotopic Molecular Weight228.20893014
IUPAC Name2,6,10-trimethylundecanoic acid
Traditional Name2,6,10-trimethylundecanoate
CAS Registry Number1115-94-2
SMILES
CC(C)CCCC(C)CCCC(C)C(O)=O
InChI Identifier
InChI=1S/C14H28O2/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)16/h11-13H,5-10H2,1-4H3,(H,15,16)
InChI KeyQFIWFUDXERFOIY-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-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
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.003 g/LALOGPS
logP5.25ALOGPS
logP5.15ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity67.75 m³·mol⁻¹ChemAxon
Polarizability28.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+157.24931661259
DarkChem[M-H]-153.67231661259
DeepCCS[M+H]+159.87130932474
DeepCCS[M-H]-155.85130932474
DeepCCS[M-2H]-193.48130932474
DeepCCS[M+Na]+169.14530932474
AllCCS[M+H]+162.232859911
AllCCS[M+H-H2O]+158.832859911
AllCCS[M+NH4]+165.332859911
AllCCS[M+Na]+166.232859911
AllCCS[M-H]-163.232859911
AllCCS[M+Na-2H]-164.632859911
AllCCS[M+HCOO]-166.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6,10-Trimethylundecanoic acidCC(C)CCCC(C)CCCC(C)C(O)=O2511.6Standard polar33892256
2,6,10-Trimethylundecanoic acidCC(C)CCCC(C)CCCC(C)C(O)=O1593.7Standard non polar33892256
2,6,10-Trimethylundecanoic acidCC(C)CCCC(C)CCCC(C)C(O)=O1639.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,6,10-Trimethylundecanoic acid,1TMS,isomer #1CC(C)CCCC(C)CCCC(C)C(=O)O[Si](C)(C)C1659.1Semi standard non polar33892256
2,6,10-Trimethylundecanoic acid,1TBDMS,isomer #1CC(C)CCCC(C)CCCC(C)C(=O)O[Si](C)(C)C(C)(C)C1883.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6,10-Trimethylundecanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-9800000000-4ffed042773559e806252017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6,10-Trimethylundecanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0079-9420000000-424efbf72991bfab3f342017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6,10-Trimethylundecanoic 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 - 2,6,10-Trimethylundecanoic acid 10V, Positive-QTOFsplash10-01t9-0490000000-bc4af833926989b4363b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 20V, Positive-QTOFsplash10-0bw9-6930000000-de22368244b8e3e10fd72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 40V, Positive-QTOFsplash10-0a4i-9300000000-fa9966f728d6d80d25162017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 10V, Negative-QTOFsplash10-004i-0190000000-c4edb71ba187e0aa5c2d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 20V, Negative-QTOFsplash10-0059-0890000000-79e1d322cc459f6322802017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 40V, Negative-QTOFsplash10-0avl-8900000000-023104675749a7bc8ab72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 10V, Negative-QTOFsplash10-004i-0090000000-aaa1334bcdf77ff34dd12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 20V, Negative-QTOFsplash10-004i-0490000000-ade3d0cc2c05511c3a2b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 40V, Negative-QTOFsplash10-01ox-9810000000-cb3594d0b29202791a972021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 10V, Positive-QTOFsplash10-01t9-9780000000-dc70d4fab38d730e86aa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 20V, Positive-QTOFsplash10-07ii-9200000000-6fc512c617610afa6ac62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-91286d43dd1b2e2916ed2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022915
KNApSAcK IDNot Available
Chemspider ID2310089
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6556
PubChem Compound3047764
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceKuraray Co., Ltd., Japan. 2,6,10-Trimethylundecanoic acid and 2,6,10-trimethyl-9-undecenoic acid. Jpn. Kokai Tokkyo Koho (1985), 4 pp.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Ferdinandusse S, Rusch H, van Lint AE, Dacremont G, Wanders RJ, Vreken P: Stereochemistry of the peroxisomal branched-chain fatty acid alpha- and beta-oxidation systems in patients suffering from different peroxisomal disorders. J Lipid Res. 2002 Mar;43(3):438-44. [PubMed:11893780 ]