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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:33:53 UTC
Update Date2022-03-07 02:55:16 UTC
HMDB IDHMDB0037327
Secondary Accession Numbers
  • HMDB37327
Metabolite Identification
Common Name8,10-Nonacosanedione
Description8,10-Nonacosanedione 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. 8,10-Nonacosanedione has been detected, but not quantified in, fats and oils. This could make 8,10-nonacosanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 8,10-Nonacosanedione.
Structure
Data?1563863011
SynonymsNot Available
Chemical FormulaC29H56O2
Average Molecular Weight436.7537
Monoisotopic Molecular Weight436.428031036
IUPAC Namenonacosane-8,10-dione
Traditional Namenonacosane-8,10-dione
CAS Registry Number58170-84-6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC
InChI Identifier
InChI=1S/C29H56O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-29(31)27-28(30)25-23-21-8-6-4-2/h3-27H2,1-2H3
InChI KeyLBAIIYXJLFVTRA-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
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
Water Solubility1.8e-05 g/LALOGPS
logP9.72ALOGPS
logP11.51ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)7.81ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity136.57 m³·mol⁻¹ChemAxon
Polarizability60.04 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]+216.11930932474
DeepCCS[M-H]-213.56930932474
DeepCCS[M-2H]-246.77130932474
DeepCCS[M+Na]+222.46230932474
AllCCS[M+H]+232.432859911
AllCCS[M+H-H2O]+230.632859911
AllCCS[M+NH4]+234.132859911
AllCCS[M+Na]+234.632859911
AllCCS[M-H]-212.932859911
AllCCS[M+Na-2H]-216.332859911
AllCCS[M+HCOO]-220.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
8,10-NonacosanedioneCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC3683.5Standard polar33892256
8,10-NonacosanedioneCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC3199.2Standard non polar33892256
8,10-NonacosanedioneCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC3188.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
8,10-Nonacosanedione,1TMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCC)O[Si](C)(C)C3370.7Semi standard non polar33892256
8,10-Nonacosanedione,1TMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCC)O[Si](C)(C)C3214.0Standard non polar33892256
8,10-Nonacosanedione,1TMS,isomer #2CCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCC)O[Si](C)(C)C3345.6Semi standard non polar33892256
8,10-Nonacosanedione,1TMS,isomer #2CCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCC)O[Si](C)(C)C3247.4Standard non polar33892256
8,10-Nonacosanedione,1TMS,isomer #3CCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C3340.7Semi standard non polar33892256
8,10-Nonacosanedione,1TMS,isomer #3CCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C3247.6Standard non polar33892256
8,10-Nonacosanedione,1TMS,isomer #4CCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCC)O[Si](C)(C)C3372.3Semi standard non polar33892256
8,10-Nonacosanedione,1TMS,isomer #4CCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCC)O[Si](C)(C)C3214.3Standard non polar33892256
8,10-Nonacosanedione,2TMS,isomer #1CCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C3403.3Semi standard non polar33892256
8,10-Nonacosanedione,2TMS,isomer #1CCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C3284.1Standard non polar33892256
8,10-Nonacosanedione,2TMS,isomer #2CCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C3389.5Semi standard non polar33892256
8,10-Nonacosanedione,2TMS,isomer #2CCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C3274.8Standard non polar33892256
8,10-Nonacosanedione,2TMS,isomer #3CCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C3403.8Semi standard non polar33892256
8,10-Nonacosanedione,2TMS,isomer #3CCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C3283.0Standard non polar33892256
8,10-Nonacosanedione,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCC)O[Si](C)(C)C(C)(C)C3633.3Semi standard non polar33892256
8,10-Nonacosanedione,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCC)O[Si](C)(C)C(C)(C)C3338.1Standard non polar33892256
8,10-Nonacosanedione,1TBDMS,isomer #2CCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCC)O[Si](C)(C)C(C)(C)C3597.5Semi standard non polar33892256
8,10-Nonacosanedione,1TBDMS,isomer #2CCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCC)O[Si](C)(C)C(C)(C)C3351.0Standard non polar33892256
8,10-Nonacosanedione,1TBDMS,isomer #3CCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C3592.6Semi standard non polar33892256
8,10-Nonacosanedione,1TBDMS,isomer #3CCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C3351.8Standard non polar33892256
8,10-Nonacosanedione,1TBDMS,isomer #4CCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCC)O[Si](C)(C)C(C)(C)C3634.2Semi standard non polar33892256
8,10-Nonacosanedione,1TBDMS,isomer #4CCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCC)O[Si](C)(C)C(C)(C)C3337.5Standard non polar33892256
8,10-Nonacosanedione,2TBDMS,isomer #1CCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3972.4Semi standard non polar33892256
8,10-Nonacosanedione,2TBDMS,isomer #1CCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3553.1Standard non polar33892256
8,10-Nonacosanedione,2TBDMS,isomer #2CCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3897.6Semi standard non polar33892256
8,10-Nonacosanedione,2TBDMS,isomer #2CCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3520.9Standard non polar33892256
8,10-Nonacosanedione,2TBDMS,isomer #3CCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3974.1Semi standard non polar33892256
8,10-Nonacosanedione,2TBDMS,isomer #3CCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3552.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 8,10-Nonacosanedione GC-MS (Non-derivatized) - 70eV, Positivesplash10-002r-2769000000-57f509f2cd7b3b661c8e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8,10-Nonacosanedione 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 - 8,10-Nonacosanedione 10V, Positive-QTOFsplash10-000i-0211900000-ba78a464f0857363c30b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,10-Nonacosanedione 20V, Positive-QTOFsplash10-00p1-2963100000-ab47fa49d01fe1390c782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,10-Nonacosanedione 40V, Positive-QTOFsplash10-00kf-4985000000-567095057f2b721ed02c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,10-Nonacosanedione 10V, Negative-QTOFsplash10-000i-0101900000-6fff32090f2115cec4c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,10-Nonacosanedione 20V, Negative-QTOFsplash10-000l-2946800000-a424ab32375d0fbc16802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,10-Nonacosanedione 40V, Negative-QTOFsplash10-0a4l-9314000000-f71c0673144b44ddd3482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,10-Nonacosanedione 10V, Positive-QTOFsplash10-00kr-1000900000-fbefe35b494c9c9dfc5e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,10-Nonacosanedione 20V, Positive-QTOFsplash10-0gbi-7211900000-4faa71630ec771f675b62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,10-Nonacosanedione 40V, Positive-QTOFsplash10-052e-9110000000-215173fed8cfa0388b142021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,10-Nonacosanedione 10V, Negative-QTOFsplash10-000i-0000900000-4563f75d1463223714fc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,10-Nonacosanedione 20V, Negative-QTOFsplash10-00kr-1300900000-581d143963002eccd2cf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,10-Nonacosanedione 40V, Negative-QTOFsplash10-0a4m-9303100000-6d5cc083a57bcb74b6d22021-09-24Wishart 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 IDFDB016348
KNApSAcK IDC00057453
Chemspider ID30777184
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14235517
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .