Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:33:53 UTC
Update Date2022-03-07 02:54:33 UTC
HMDB IDHMDB0035555
Secondary Accession Numbers
  • HMDB35555
Metabolite Identification
Common Name10,12-Pentacosanedione
Description10,12-Pentacosanedione 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. 10,12-Pentacosanedione has been detected, but not quantified in, fats and oils. This could make 10,12-pentacosanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 10,12-Pentacosanedione.
Structure
Data?1563862737
SynonymsNot Available
Chemical FormulaC25H48O2
Average Molecular Weight380.6474
Monoisotopic Molecular Weight380.36543078
IUPAC Namepentacosane-10,12-dione
Traditional Namepentacosane-10,12-dione
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C25H48O2/c1-3-5-7-9-11-12-13-14-16-18-20-22-25(27)23-24(26)21-19-17-15-10-8-6-4-2/h3-23H2,1-2H3
InChI KeySOESCFNYWOSBQY-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 Solubility3.1e-05 g/LALOGPS
logP8.83ALOGPS
logP9.73ChemAxon
logS-7.1ALOGPS
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 Count22ChemAxon
Refractivity118.16 m³·mol⁻¹ChemAxon
Polarizability51.44 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]+203.52930932474
DeepCCS[M-H]-201.17130932474
DeepCCS[M-2H]-234.05630932474
DeepCCS[M+Na]+209.7230932474
AllCCS[M+H]+215.732859911
AllCCS[M+H-H2O]+213.532859911
AllCCS[M+NH4]+217.732859911
AllCCS[M+Na]+218.332859911
AllCCS[M-H]-201.632859911
AllCCS[M+Na-2H]-204.332859911
AllCCS[M+HCOO]-207.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
10,12-PentacosanedioneCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC3297.4Standard polar33892256
10,12-PentacosanedioneCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC2762.8Standard non polar33892256
10,12-PentacosanedioneCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC2776.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
10,12-Pentacosanedione,1TMS,isomer #1CCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C2934.3Semi standard non polar33892256
10,12-Pentacosanedione,1TMS,isomer #1CCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C2838.2Standard non polar33892256
10,12-Pentacosanedione,1TMS,isomer #2CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C2911.2Semi standard non polar33892256
10,12-Pentacosanedione,1TMS,isomer #2CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C2872.2Standard non polar33892256
10,12-Pentacosanedione,1TMS,isomer #3CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C2910.8Semi standard non polar33892256
10,12-Pentacosanedione,1TMS,isomer #3CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C2871.5Standard non polar33892256
10,12-Pentacosanedione,1TMS,isomer #4CCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C2934.3Semi standard non polar33892256
10,12-Pentacosanedione,1TMS,isomer #4CCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C2837.8Standard non polar33892256
10,12-Pentacosanedione,2TMS,isomer #1CCCCCCCCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C3008.9Semi standard non polar33892256
10,12-Pentacosanedione,2TMS,isomer #1CCCCCCCCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C2934.1Standard non polar33892256
10,12-Pentacosanedione,2TMS,isomer #2CCCCCCCCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C2998.6Semi standard non polar33892256
10,12-Pentacosanedione,2TMS,isomer #2CCCCCCCCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C2927.9Standard non polar33892256
10,12-Pentacosanedione,2TMS,isomer #3CCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C3008.3Semi standard non polar33892256
10,12-Pentacosanedione,2TMS,isomer #3CCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C2934.0Standard non polar33892256
10,12-Pentacosanedione,1TBDMS,isomer #1CCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C3199.2Semi standard non polar33892256
10,12-Pentacosanedione,1TBDMS,isomer #1CCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C2979.5Standard non polar33892256
10,12-Pentacosanedione,1TBDMS,isomer #2CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C3163.9Semi standard non polar33892256
10,12-Pentacosanedione,1TBDMS,isomer #2CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C2992.0Standard non polar33892256
10,12-Pentacosanedione,1TBDMS,isomer #3CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C3163.1Semi standard non polar33892256
10,12-Pentacosanedione,1TBDMS,isomer #3CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C2991.4Standard non polar33892256
10,12-Pentacosanedione,1TBDMS,isomer #4CCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C3199.2Semi standard non polar33892256
10,12-Pentacosanedione,1TBDMS,isomer #4CCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C2979.2Standard non polar33892256
10,12-Pentacosanedione,2TBDMS,isomer #1CCCCCCCCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3552.6Semi standard non polar33892256
10,12-Pentacosanedione,2TBDMS,isomer #1CCCCCCCCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3226.7Standard non polar33892256
10,12-Pentacosanedione,2TBDMS,isomer #2CCCCCCCCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3481.5Semi standard non polar33892256
10,12-Pentacosanedione,2TBDMS,isomer #2CCCCCCCCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3220.2Standard non polar33892256
10,12-Pentacosanedione,2TBDMS,isomer #3CCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3552.9Semi standard non polar33892256
10,12-Pentacosanedione,2TBDMS,isomer #3CCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3226.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 10,12-Pentacosanedione GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pba-3953000000-fc34f43108dabb6763492017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 10,12-Pentacosanedione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 10,12-Pentacosanedione 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 - 10,12-Pentacosanedione 10V, Positive-QTOFsplash10-001i-0219000000-2d67e7381e16ab95fe6c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 20V, Positive-QTOFsplash10-0bu0-1943000000-434a4e49bafed4a86d712016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 40V, Positive-QTOFsplash10-001l-4942000000-0d8e30818398e946da562016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 10V, Negative-QTOFsplash10-004i-0119000000-5ba375d7178ae58674c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 20V, Negative-QTOFsplash10-004i-1696000000-8ad7982bd8329e8d46812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 40V, Negative-QTOFsplash10-0a4i-9451000000-9122c0ba652c7d167bfc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 10V, Negative-QTOFsplash10-004i-0009000000-fbf6093c8bb8b26b0b232021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 20V, Negative-QTOFsplash10-01t9-0119000000-27b8c1fdb82ed9f787012021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 40V, Negative-QTOFsplash10-0f6t-7494000000-0fb84c61cc2a5a35ac932021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 10V, Positive-QTOFsplash10-01q9-1009000000-a4fce07ef946c6aedf862021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 20V, Positive-QTOFsplash10-08fs-5229000000-bf56bba32f2f42eacef72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10,12-Pentacosanedione 40V, Positive-QTOFsplash10-0a4l-9200000000-53c841dd37bb479b92b52021-09-25Wishart 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 IDFDB014247
KNApSAcK IDNot Available
Chemspider ID30777115
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751798
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.. .