Olivin (CHEM027945)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:06:30 UTC
Update Date2016-11-09 01:18:34 UTC
Accession NumberCHEM027945
Identification
Common NameOlivin
ClassSmall Molecule
DescriptionOlivin is found in olive. Claimed to be isolated from olive leaves Olea europaea, along with a glucoside, but this could not be substantiated.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2',4,4',6-Tetrahydroxy-3-methoxy-a-methylchalconeHMDB
3-(4-Hydroxy-3-methoxyphenyl)-2-methyl-1-(2,4,6-trihydroxyphenyl)-2-propen-1-oneHMDB
Chemical FormulaC17H16O6
Average Molecular Mass316.305 g/mol
Monoisotopic Mass316.095 g/mol
CAS Registry NumberNot Available
IUPAC Name(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-methyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
Traditional Name(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-methyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
SMILESCOC1=C(O)C=CC(\C=C(/C)C(=O)C2=C(O)C=C(O)C=C2O)=C1
InChI IdentifierInChI=1S/C17H16O6/c1-9(5-10-3-4-12(19)15(6-10)23-2)17(22)16-13(20)7-11(18)8-14(16)21/h3-8,18-21H,1-2H3/b9-5+
InChI KeyMBDHLQKZIVIDEY-WEVVVXLNSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassChalcones and dihydrochalcones
Direct Parent2'-Hydroxychalcones
Alternative Parents
Substituents
  • 2'-hydroxychalcone
  • Cinnamylphenol
  • Hydroxycinnamic acid or derivatives
  • Acylphloroglucinol derivative
  • Methoxyphenol
  • Phenylpropane
  • Phloroglucinol derivative
  • Benzenetriol
  • Phenoxy compound
  • Phenol ether
  • Anisole
  • Aryl ketone
  • Benzoyl
  • Methoxybenzene
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Benzenoid
  • Alpha,beta-unsaturated ketone
  • Enone
  • Vinylogous acid
  • Acryloyl-group
  • Ketone
  • Ether
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.051 g/LALOGPS
logP2.94ALOGPS
logP4.21ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)7.75ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity85.62 m³·mol⁻¹ChemAxon
Polarizability31.69 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0922000000-352887ea18a4910637e3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-000l-1010090000-99e574235f350e7932f1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0529000000-2dfe6a69a4c70df67672Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gbl-0922000000-57aa8b59288638e0bc1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0iki-1900000000-016b8f928c973310d5cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0209000000-4a74656b7a91c8e67c01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0911000000-a943e7a5ea47884fafd9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-1920000000-7ec8650457b46bc906baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06rl-0911000000-d014647c0d036b222e88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-dbec2c3502651069c557Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-4900000000-54043a4b2cb695c63688Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-a5811c0f9e3fc0f9d174Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0g05-0971000000-92695cf2f6883174ab1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9750000000-10876de764b875e7603eSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0033797
FooDB IDFDB011957
Phenol Explorer IDNot Available
KNApSAcK IDC00024006
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777032
ChEBI ID52512
PubChem Compound ID131751488
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.