Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-01 02:13:56 UTC
Update Date2023-02-21 17:31:13 UTC
HMDB IDHMDB0094659
Secondary Accession Numbers
  • HMDB94659
Metabolite Identification
Common Name1,1-Dimethylethyl heptanoic acid
Description1,1-dimethylethyl heptanoic acid is classified as a member of the fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 1,1-dimethylethyl heptanoic acid is considered to be a practically insoluble (in water) and an extremely weak basic compound. 1,1-dimethylethyl heptanoic acid can be found in feces.
Structure
Data?1677000673
Synonyms
ValueSource
Tert-butyl heptanoic acidGenerator
1,1-Dimethylethyl heptanoateGenerator
Chemical FormulaC11H22O2
Average Molecular Weight186.295
Monoisotopic Molecular Weight186.161979948
IUPAC Nametert-butyl heptanoate
Traditional Nametert-butyl heptanoate
CAS Registry NumberNot Available
SMILES
CCCCCCC(=O)OC(C)(C)C
InChI Identifier
InChI=1S/C11H22O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h5-9H2,1-4H3
InChI KeyWLUUTGIJNRNHRF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP4.46ALOGPS
logP3.46ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity54.25 m³·mol⁻¹ChemAxon
Polarizability23.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.33931661259
DarkChem[M-H]-144.76931661259
DeepCCS[M+H]+151.63930932474
DeepCCS[M-H]-147.83330932474
DeepCCS[M-2H]-185.58330932474
DeepCCS[M+Na]+161.24730932474
AllCCS[M+H]+148.232859911
AllCCS[M+H-H2O]+144.532859911
AllCCS[M+NH4]+151.532859911
AllCCS[M+Na]+152.532859911
AllCCS[M-H]-149.732859911
AllCCS[M+Na-2H]-151.432859911
AllCCS[M+HCOO]-153.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1-Dimethylethyl heptanoic acidCCCCCCC(=O)OC(C)(C)C1356.6Standard polar33892256
1,1-Dimethylethyl heptanoic acidCCCCCCC(=O)OC(C)(C)C1138.4Standard non polar33892256
1,1-Dimethylethyl heptanoic acidCCCCCCC(=O)OC(C)(C)C1168.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethylethyl heptanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9200000000-b2985bd1a5ec808f9f0f2017-09-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethylethyl heptanoic 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 - 1,1-Dimethylethyl heptanoic acid 10V, Negative-QTOFsplash10-000i-3900000000-80a93c6a1f415015eaf72017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 20V, Negative-QTOFsplash10-00dr-9600000000-5cefb34a7cca689ca9fd2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 40V, Negative-QTOFsplash10-00di-9100000000-45d730a61666130987432017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 10V, Positive-QTOFsplash10-01q0-1900000000-543c7fea3e82b70393eb2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 20V, Positive-QTOFsplash10-06vr-9400000000-8cf1cf350e015f69b52c2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-4d6d559dab320293b92b2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 10V, Positive-QTOFsplash10-06sr-9700000000-0e766ff1018334bf9d3c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 20V, Positive-QTOFsplash10-0a4i-9100000000-3fd4756a0794e55c000b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-e154f4cebab57d4bfc8a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 10V, Negative-QTOFsplash10-03g0-0900000000-634aa7492f6cac7152b42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 20V, Negative-QTOFsplash10-01pc-2900000000-e4af0b03e4ce6c4f1f502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylethyl heptanoic acid 40V, Negative-QTOFsplash10-0pb9-9700000000-a12cd180e4460ea8f9172021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
Associated Disorders and Diseases
Disease References
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound545258
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.