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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:35:38 UTC
Update Date2022-03-07 02:54:33 UTC
HMDB IDHMDB0035585
Secondary Accession Numbers
  • HMDB35585
Metabolite Identification
Common Name1-Phenyl-1,3-heneicosanedione
Description1-Phenyl-1,3-heneicosanedione belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-Phenyl-1,3-heneicosanedione has been detected, but not quantified in, fats and oils. This could make 1-phenyl-1,3-heneicosanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Phenyl-1,3-heneicosanedione.
Structure
Data?1563862741
Synonyms
ValueSource
1-Benzoyl-2-eicosanoneHMDB
Chemical FormulaC27H44O2
Average Molecular Weight400.6371
Monoisotopic Molecular Weight400.334130652
IUPAC Name1-phenylhenicosane-1,3-dione
Traditional Name1-phenylhenicosane-1,3-dione
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)24-27(29)25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3
InChI KeyPVCWUUNBWBIRPO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Butyrophenone
  • Aryl alkyl ketone
  • Benzoyl
  • 1,3-diketone
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
Water Solubility2.2e-05 g/LALOGPS
logP8.93ALOGPS
logP9.57ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)8.93ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity124.6 m³·mol⁻¹ChemAxon
Polarizability52.84 ųChemAxon
Number of Rings1ChemAxon
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]+208.81830932474
DeepCCS[M-H]-206.26830932474
DeepCCS[M-2H]-239.930932474
DeepCCS[M+Na]+216.52630932474
AllCCS[M+H]+214.532859911
AllCCS[M+H-H2O]+212.232859911
AllCCS[M+NH4]+216.632859911
AllCCS[M+Na]+217.232859911
AllCCS[M-H]-209.832859911
AllCCS[M+Na-2H]-212.732859911
AllCCS[M+HCOO]-216.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Phenyl-1,3-heneicosanedioneCCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C13976.8Standard polar33892256
1-Phenyl-1,3-heneicosanedioneCCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C13125.3Standard non polar33892256
1-Phenyl-1,3-heneicosanedioneCCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C13191.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Phenyl-1,3-heneicosanedione,1TMS,isomer #1CCCCCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C3298.0Semi standard non polar33892256
1-Phenyl-1,3-heneicosanedione,1TMS,isomer #1CCCCCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C3156.6Standard non polar33892256
1-Phenyl-1,3-heneicosanedione,1TMS,isomer #2CCCCCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C3249.7Semi standard non polar33892256
1-Phenyl-1,3-heneicosanedione,1TMS,isomer #2CCCCCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C3114.3Standard non polar33892256
1-Phenyl-1,3-heneicosanedione,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C3564.4Semi standard non polar33892256
1-Phenyl-1,3-heneicosanedione,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C3359.3Standard non polar33892256
1-Phenyl-1,3-heneicosanedione,1TBDMS,isomer #2CCCCCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C3477.9Semi standard non polar33892256
1-Phenyl-1,3-heneicosanedione,1TBDMS,isomer #2CCCCCCCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C3311.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenyl-1,3-heneicosanedione GC-MS (Non-derivatized) - 70eV, Positivesplash10-052b-2950000000-9f86c006be73dae600142017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenyl-1,3-heneicosanedione 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-Phenyl-1,3-heneicosanedione 10V, Positive-QTOFsplash10-0zfr-0834900000-424bd2d6ea6c944efd542016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 20V, Positive-QTOFsplash10-0a4i-0930000000-42ec88bc9a0fc61404732016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 40V, Positive-QTOFsplash10-0a4i-3930000000-6e87d381440346e97adb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 10V, Negative-QTOFsplash10-0002-0119000000-0b5b7bd1b0c7200ea3bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 20V, Negative-QTOFsplash10-0002-2869000000-5473fa71da37d503c9582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 40V, Negative-QTOFsplash10-05r3-9641000000-7296371b7b1fe0700f682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 10V, Negative-QTOFsplash10-0002-0209000000-d981ed0fa22128f188052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 20V, Negative-QTOFsplash10-00ke-7906000000-58e51bb10237b5de29c72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 40V, Negative-QTOFsplash10-0fbc-9401000000-10d9034a90aed987ed9e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 10V, Positive-QTOFsplash10-0udi-0121900000-f4a0f62d9215c49903102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 20V, Positive-QTOFsplash10-0lea-1924200000-5234fde5c2d3602c55582021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1,3-heneicosanedione 40V, Positive-QTOFsplash10-004l-9301000000-117df6ee00d584047d5d2021-09-23Wishart 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 IDFDB014277
KNApSAcK IDNot Available
Chemspider ID14602054
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23036629
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.. .