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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:31:31 UTC
Update Date2022-03-07 02:54:32 UTC
HMDB IDHMDB0035515
Secondary Accession Numbers
  • HMDB35515
Metabolite Identification
Common Name3,5-Didecanoylpyridine
Description3,5-Didecanoylpyridine belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 3,5-Didecanoylpyridine has been detected, but not quantified in, herbs and spices. This could make 3,5-didecanoylpyridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,5-Didecanoylpyridine.
Structure
Data?1563862732
Synonyms
ValueSource
1,1'-(3,5-Pyridinediyl)bis-1-decanone, 9ciHMDB
Chemical FormulaC25H41NO2
Average Molecular Weight387.5985
Monoisotopic Molecular Weight387.313729561
IUPAC Name1-(5-decanoylpyridin-3-yl)decan-1-one
Traditional Name1-(5-decanoylpyridin-3-yl)decan-1-one
CAS Registry Number149682-93-9
SMILES
CCCCCCCCCC(=O)C1=CC(=CN=C1)C(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C25H41NO2/c1-3-5-7-9-11-13-15-17-24(27)22-19-23(21-26-20-22)25(28)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3
InChI KeyTWSXMOSHPGZBJE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.00051 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.8e-05 g/LALOGPS
logP7.4ALOGPS
logP7.5ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)16.12ChemAxon
pKa (Strongest Basic)2.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area47.03 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity118.37 m³·mol⁻¹ChemAxon
Polarizability51.18 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
DarkChem[M+H]+203.13531661259
DarkChem[M-H]-202.40931661259
DeepCCS[M+H]+204.11230932474
DeepCCS[M-H]-201.75530932474
DeepCCS[M-2H]-234.63930932474
DeepCCS[M+Na]+210.20630932474
AllCCS[M+H]+210.132859911
AllCCS[M+H-H2O]+207.732859911
AllCCS[M+NH4]+212.332859911
AllCCS[M+Na]+213.032859911
AllCCS[M-H]-204.532859911
AllCCS[M+Na-2H]-206.932859911
AllCCS[M+HCOO]-209.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5-DidecanoylpyridineCCCCCCCCCC(=O)C1=CC(=CN=C1)C(=O)CCCCCCCCC3729.9Standard polar33892256
3,5-DidecanoylpyridineCCCCCCCCCC(=O)C1=CC(=CN=C1)C(=O)CCCCCCCCC3059.4Standard non polar33892256
3,5-DidecanoylpyridineCCCCCCCCCC(=O)C1=CC(=CN=C1)C(=O)CCCCCCCCC3137.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Didecanoylpyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fr-9332000000-8ff1841007cbb38a7a732017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Didecanoylpyridine 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 - 3,5-Didecanoylpyridine 10V, Positive-QTOFsplash10-000i-0019000000-f1eb91b441e3d11c8b452016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 20V, Positive-QTOFsplash10-03di-4495000000-f3c77e7d2f485935aae72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 40V, Positive-QTOFsplash10-0536-9352000000-220c104d39ce9d6018a22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 10V, Negative-QTOFsplash10-000i-0009000000-9029fcc9c0f6d7dd572b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 20V, Negative-QTOFsplash10-000i-0259000000-b540d44be9c0c88b75e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 40V, Negative-QTOFsplash10-00di-3971000000-d9a165dd0b757fb5285f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 10V, Negative-QTOFsplash10-000i-0009000000-67060c9f845102c1c5082021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 20V, Negative-QTOFsplash10-000i-0139000000-538879e631a57ea840f62021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 40V, Negative-QTOFsplash10-00e9-4593000000-0713fb75403529e7d2582021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 10V, Positive-QTOFsplash10-000i-0009000000-d60d694c8246c834a1e12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 20V, Positive-QTOFsplash10-0udr-1229000000-daddf03a9208d1c1dc122021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 40V, Positive-QTOFsplash10-0a5d-9320000000-2ac83ba9960cac5d249b2021-09-25Wishart 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 IDFDB014207
KNApSAcK IDC00054673
Chemspider ID30777090
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85697557
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1850391
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.. .