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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-02-24 01:29:39 UTC
Update Date2023-02-21 17:30:41 UTC
HMDB IDHMDB0062194
Secondary Accession Numbers
  • HMDB62194
Metabolite Identification
Common Name2,6-dimethyl-trans-2-heptenoyl-CoA
Description1830-54-2 belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. 1830-54-2 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000641
Synonyms
ValueSource
Dimethyl 1,3-acetonedicarboxylateMeSH
Dimethyl 3-oxopentanedioateMeSH
1,5-Dimethyl 3-oxopentanedioic acidGenerator
Chemical FormulaC7H10O5
Average Molecular Weight174.152
Monoisotopic Molecular Weight174.052823422
IUPAC Name1,5-dimethyl 3-oxopentanedioate
Traditional Name1,5-dimethyl 3-oxopentanedioate
CAS Registry NumberNot Available
SMILES
COC(=O)CC(=O)CC(=O)OC
InChI Identifier
InChI=1S/C7H10O5/c1-11-6(9)3-5(8)4-7(10)12-2/h3-4H2,1-2H3
InChI KeyRNJOKCPFLQMDEC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassBeta-keto acids and derivatives
Direct ParentBeta-keto acids and derivatives
Alternative Parents
Substituents
  • Beta-keto acid
  • Fatty acid ester
  • Fatty acid methyl ester
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • 1,3-dicarbonyl compound
  • Methyl ester
  • Carboxylic acid ester
  • Ketone
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility36.1 g/lALOGPS
LogP-0.20ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.2ALOGPS
logP0.18ChemAxon
logS-0.68ALOGPS
pKa (Strongest Acidic)9.98ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area69.67 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity38.42 m³·mol⁻¹ChemAxon
Polarizability16.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.5931661259
DarkChem[M-H]-137.94831661259
DeepCCS[M+H]+131.14830932474
DeepCCS[M-H]-127.31430932474
DeepCCS[M-2H]-164.71230932474
DeepCCS[M+Na]+140.25330932474
AllCCS[M+H]+139.432859911
AllCCS[M+H-H2O]+135.532859911
AllCCS[M+NH4]+143.032859911
AllCCS[M+Na]+144.032859911
AllCCS[M-H]-136.632859911
AllCCS[M+Na-2H]-138.232859911
AllCCS[M+HCOO]-140.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-dimethyl-trans-2-heptenoyl-CoACOC(=O)CC(=O)CC(=O)OC1993.3Standard polar33892256
2,6-dimethyl-trans-2-heptenoyl-CoACOC(=O)CC(=O)CC(=O)OC1145.2Standard non polar33892256
2,6-dimethyl-trans-2-heptenoyl-CoACOC(=O)CC(=O)CC(=O)OC1319.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,6-dimethyl-trans-2-heptenoyl-CoA,1TMS,isomer #1COC(=O)C=C(CC(=O)OC)O[Si](C)(C)C1405.2Semi standard non polar33892256
2,6-dimethyl-trans-2-heptenoyl-CoA,1TMS,isomer #1COC(=O)C=C(CC(=O)OC)O[Si](C)(C)C1402.4Standard non polar33892256
2,6-dimethyl-trans-2-heptenoyl-CoA,1TMS,isomer #1COC(=O)C=C(CC(=O)OC)O[Si](C)(C)C1942.3Standard polar33892256
2,6-dimethyl-trans-2-heptenoyl-CoA,1TBDMS,isomer #1COC(=O)C=C(CC(=O)OC)O[Si](C)(C)C(C)(C)C1633.4Semi standard non polar33892256
2,6-dimethyl-trans-2-heptenoyl-CoA,1TBDMS,isomer #1COC(=O)C=C(CC(=O)OC)O[Si](C)(C)C(C)(C)C1608.7Standard non polar33892256
2,6-dimethyl-trans-2-heptenoyl-CoA,1TBDMS,isomer #1COC(=O)C=C(CC(=O)OC)O[Si](C)(C)C(C)(C)C2069.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-4900000000-94b4ce3f516184a50b4b2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 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-dimethyl-trans-2-heptenoyl-CoA 10V, Positive-QTOFsplash10-004l-0900000000-b1142b4d27a2e654bf682016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 20V, Positive-QTOFsplash10-004i-1900000000-e43ef772d5ae52666d8a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 40V, Positive-QTOFsplash10-004l-8900000000-af6b817616fa0efa08252016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 10V, Negative-QTOFsplash10-00di-1900000000-a5f08ea0a027bd5cb31a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 20V, Negative-QTOFsplash10-00di-9800000000-f9d5e52b4feafa50e0fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 40V, Negative-QTOFsplash10-006x-9300000000-014294784b637537d7dc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 10V, Positive-QTOFsplash10-0006-9600000000-8a1ccbcf1663f3ec79bc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 20V, Positive-QTOFsplash10-006x-9100000000-79d3d7597230ed09cf6f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 40V, Positive-QTOFsplash10-0006-9000000000-a3784773151baaf106632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 10V, Negative-QTOFsplash10-00di-8900000000-fa8aea56e508768b8d672021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 20V, Negative-QTOFsplash10-00rx-9300000000-4552abf9150c1012c76f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 40V, Negative-QTOFsplash10-05tf-9000000000-03c980fc9b81861470422021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart 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 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 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 Compound74591
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 ReferencesNot Available