Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:30:04 UTC
Update Date2022-03-07 02:56:47 UTC
HMDB IDHMDB0040888
Secondary Accession Numbers
  • HMDB40888
Metabolite Identification
Common Name2,4-Heptadecanedione
Description2,4-Heptadecanedione belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. 2,4-Heptadecanedione has been detected, but not quantified in, herbs and spices. This could make 2,4-heptadecanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4-Heptadecanedione.
Structure
Data?1563863600
Synonyms
ValueSource
2,4-HeptadecadioneHMDB
MyristoylacetoneHMDB
TetradecanoylacetoneHMDB
Chemical FormulaC17H32O2
Average Molecular Weight268.4348
Monoisotopic Molecular Weight268.240230268
IUPAC Nameheptadecane-2,4-dione
Traditional Nameheptadecane-2,4-dione
CAS Registry Number64042-18-8
SMILES
CCCCCCCCCCCCCC(=O)CC(C)=O
InChI Identifier
InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16(2)18/h3-15H2,1-2H3
InChI KeyVZRNDOSIHXJXCH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentBeta-diketones
Alternative Parents
Substituents
  • 1,3-diketone
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point42.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.16 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0004 g/LALOGPS
logP5.86ALOGPS
logP5.92ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)8.06ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity81.33 m³·mol⁻¹ChemAxon
Polarizability35.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+176.12930932474
DeepCCS[M-H]-172.10930932474
DeepCCS[M-2H]-209.09930932474
DeepCCS[M+Na]+185.030932474
AllCCS[M+H]+176.832859911
AllCCS[M+H-H2O]+173.632859911
AllCCS[M+NH4]+179.732859911
AllCCS[M+Na]+180.532859911
AllCCS[M-H]-174.432859911
AllCCS[M+Na-2H]-175.732859911
AllCCS[M+HCOO]-177.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-HeptadecanedioneCCCCCCCCCCCCCC(=O)CC(C)=O2513.3Standard polar33892256
2,4-HeptadecanedioneCCCCCCCCCCCCCC(=O)CC(C)=O1946.3Standard non polar33892256
2,4-HeptadecanedioneCCCCCCCCCCCCCC(=O)CC(C)=O1988.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-Heptadecanedione,1TMS,isomer #1CCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C2167.7Semi standard non polar33892256
2,4-Heptadecanedione,1TMS,isomer #1CCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C2128.8Standard non polar33892256
2,4-Heptadecanedione,1TMS,isomer #2CCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C2158.6Semi standard non polar33892256
2,4-Heptadecanedione,1TMS,isomer #2CCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C2120.7Standard non polar33892256
2,4-Heptadecanedione,1TMS,isomer #3CCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C2169.5Semi standard non polar33892256
2,4-Heptadecanedione,1TMS,isomer #3CCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C2118.9Standard non polar33892256
2,4-Heptadecanedione,1TMS,isomer #4C=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C2123.8Semi standard non polar33892256
2,4-Heptadecanedione,1TMS,isomer #4C=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C2114.2Standard non polar33892256
2,4-Heptadecanedione,2TMS,isomer #1C=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C2262.9Semi standard non polar33892256
2,4-Heptadecanedione,2TMS,isomer #1C=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C2238.5Standard non polar33892256
2,4-Heptadecanedione,2TMS,isomer #2CCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C)O[Si](C)(C)C2326.1Semi standard non polar33892256
2,4-Heptadecanedione,2TMS,isomer #2CCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C)O[Si](C)(C)C2265.3Standard non polar33892256
2,4-Heptadecanedione,2TMS,isomer #3C=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C2247.6Semi standard non polar33892256
2,4-Heptadecanedione,2TMS,isomer #3C=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C2248.7Standard non polar33892256
2,4-Heptadecanedione,1TBDMS,isomer #1CCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C(C)(C)C2421.8Semi standard non polar33892256
2,4-Heptadecanedione,1TBDMS,isomer #1CCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C(C)(C)C2319.2Standard non polar33892256
2,4-Heptadecanedione,1TBDMS,isomer #2CCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C(C)(C)C2395.0Semi standard non polar33892256
2,4-Heptadecanedione,1TBDMS,isomer #2CCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C(C)(C)C2280.6Standard non polar33892256
2,4-Heptadecanedione,1TBDMS,isomer #3CCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C(C)(C)C2420.7Semi standard non polar33892256
2,4-Heptadecanedione,1TBDMS,isomer #3CCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C(C)(C)C2309.6Standard non polar33892256
2,4-Heptadecanedione,1TBDMS,isomer #4C=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C2367.3Semi standard non polar33892256
2,4-Heptadecanedione,1TBDMS,isomer #4C=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C2284.3Standard non polar33892256
2,4-Heptadecanedione,2TBDMS,isomer #1C=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2753.1Semi standard non polar33892256
2,4-Heptadecanedione,2TBDMS,isomer #1C=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2588.6Standard non polar33892256
2,4-Heptadecanedione,2TBDMS,isomer #2CCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2813.4Semi standard non polar33892256
2,4-Heptadecanedione,2TBDMS,isomer #2CCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2611.9Standard non polar33892256
2,4-Heptadecanedione,2TBDMS,isomer #3C=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2728.1Semi standard non polar33892256
2,4-Heptadecanedione,2TBDMS,isomer #3C=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2596.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Heptadecanedione GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9220000000-600163294430df60fbde2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Heptadecanedione 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 - 2,4-Heptadecanedione 10V, Positive-QTOFsplash10-0gb9-0090000000-34664b1eef9bff4754a92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 20V, Positive-QTOFsplash10-0i00-9780000000-c709c0d2272e3fc84f2f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 40V, Positive-QTOFsplash10-0006-9400000000-46a5ac92a00ba8b539d42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 10V, Negative-QTOFsplash10-014i-0090000000-30f669c52ddc85a4279a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 20V, Negative-QTOFsplash10-066r-4090000000-c6bc796a72665d1fadcd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 40V, Negative-QTOFsplash10-0a59-9120000000-b80ee55faa47654f95ba2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 10V, Negative-QTOFsplash10-014i-1090000000-fad479b306904d4a9c3a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 20V, Negative-QTOFsplash10-0aor-9040000000-3f7963071b8f82af82592021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 40V, Negative-QTOFsplash10-0a4i-9000000000-5b1cc7f541818cec44a92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 10V, Positive-QTOFsplash10-014i-4290000000-b32170b5cddb66ab6d382021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 20V, Positive-QTOFsplash10-0532-9310000000-65aa83ca9a914bf9ca1e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 40V, Positive-QTOFsplash10-0a4i-9000000000-fd04c694bcc90d14fcee2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB020724
KNApSAcK IDC00057482
Chemspider ID104040
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound116363
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1887431
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .