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Showing Compound Citreovirone (FDB011571)

Record Information
Version1.0
Creation date2010-04-08 22:09:43 UTC
Update date2018-05-28 22:52:02 UTC
Primary IDFDB011571
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCitreovirone
DescriptionCitreovirone belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on Citreovirone.
CAS Number103955-67-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
5,5-dichloro-4-Hydroxy-1-(3-hydroxy-5-methoxyphenyl)-2-pentanone, 9ciHMDB
5,5-Dichloro-4-hydroxy-1-(3-hydroxy-5-methoxyphenyl)-2-pentanone, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP2.11ALOGPS
logP2.29ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.4ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity69.83 m³·mol⁻¹ChemAxon
Polarizability27.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H14Cl2O4
IUPAC name5,5-dichloro-4-hydroxy-1-(3-hydroxy-5-methoxyphenyl)pentan-2-one
InChI IdentifierInChI=1S/C12H14Cl2O4/c1-18-10-4-7(2-8(15)5-10)3-9(16)6-11(17)12(13)14/h2,4-5,11-12,15,17H,3,6H2,1H3
InChI KeyASUNQAFARHTUFP-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(CC(=O)CC(O)C(Cl)Cl)=CC(O)=C1
Average Molecular Weight293.143
Monoisotopic Molecular Weight292.02691435
Classification
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Beta-hydroxy ketone
  • Secondary alcohol
  • Chlorohydrin
  • Ketone
  • Halohydrin
  • Ether
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organochloride
  • Carbonyl group
  • Organooxygen compound
  • Alkyl chloride
  • Alcohol
  • Organic oxide
  • Organic oxygen compound
  • Alkyl halide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Environmental role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 49.17%; H 4.81%; Cl 24.19%; O 21.83%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]30D +21.8 (c, 4.0 in CHCl3)DFC
Spectroscopic UV Data280 (e 1000) (MeOH) (Derep)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCitreovirone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ll-7920000000-9d32481b8e90d2101631Spectrum
Predicted GC-MSCitreovirone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dr-9222100000-ff1d67cd45750a32a44fSpectrum
Predicted GC-MSCitreovirone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0290000000-9ce95f3e076bacea4f1e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0930000000-b9cd6f93428f0ea4906c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0910000000-e0c00e5d4b24ab01cb772016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002f-0790000000-c0bda84e06f686b542932016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0c2c-0790000000-a03e883c8bf1233c44b52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05ic-2920000000-083fd83365c98944ba0f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0960000000-a91e987a3a06a257920f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-3900000000-b9f7110002d5664304e42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-3900000000-70c24cd23b12ee9a9bf02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-033cac2014bed53416512021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0590000000-0eb58989bb5505afe1ae2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059i-4900000000-fac642c742aba91266362021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
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 IDHMDB33516
CRC / DFC (Dictionary of Food Compounds) IDGQT26-W:GQT26-W
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