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Showing Compound (Z)-22-Hentriacontene-2,4-dione (FDB014756)

Record Information
Version1.0
Creation date2010-04-08 22:11:27 UTC
Update date2019-11-26 03:10:43 UTC
Primary IDFDB014756
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(Z)-22-Hentriacontene-2,4-dione
Description(Z)-22-Hentriacontene-2,4-dione 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 (Z)-22-Hentriacontene-2,4-dione has been detected, but not quantified in, herbs and spices. This could make (Z)-22-hentriacontene-2,4-dione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-22-Hentriacontene-2,4-dione.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility1.4e-05 g/LALOGPS
logP10.04ALOGPS
logP11.78ChemAxon
logS-7.5ALOGPS
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 Count27ChemAxon
Refractivity146.86 m³·mol⁻¹ChemAxon
Polarizability63.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC31H58O2
IUPAC name(22Z)-hentriacont-22-ene-2,4-dione
InChI IdentifierInChI=1S/C31H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-31(33)29-30(2)32/h10-11H,3-9,12-29H2,1-2H3/b11-10-
InChI KeyPCUWNQVNMSDXMY-KHPPLWFESA-N
Isomeric SMILESCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(C)=O
Average Molecular Weight462.791
Monoisotopic Molecular Weight462.4436811
Classification
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
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 80.45%; H 12.63%; O 6.91%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(Z)-22-Hentriacontene-2,4-dione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-9421200000-5c672322a363c9716449Spectrum
Predicted GC-MS(Z)-22-Hentriacontene-2,4-dione, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-0000900000-75a14fab06536b5b4c8f2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bvr-3317900000-254280728ad10fdd7f942016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-5459300000-526115141a4516c29cee2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000900000-5a114ee5188e558fb43c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4001900000-1a4ae4b8bda448293b162016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9001200000-ae88b42b310e4d819c6f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2000900000-42b8edef5e4f23ad4cf62021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-9000400000-f3145277195c6c2ee3112021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-35e59dd34fd3a573e35c2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1001900000-4b73141c72e67058fafe2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01r2-9305500000-c87d77d95b59820f82802021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9100000000-e46dcb7a6b4fb36592902021-09-25View Spectrum
NMRNot Available
ChemSpider ID30777152
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35953
CRC / DFC (Dictionary of Food Compounds) IDJTP49-N:JVO82-B
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference