Record Information
Version1.0
Creation date2010-04-08 22:12:00 UTC
Update date2018-05-29 01:21:08 UTC
Primary IDFDB015708
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameZederone
DescriptionHyacinthin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Hyacinthin is a moderately basic compound (based on its pKa).
CAS Number7727-79-9
Structure
Thumb
Synonyms
SynonymSource
Cyanidin 3-(6-O-p-coumarylglucoside)HMDB
Cyanidin 3-(6-p-coumaroylglucoside)HMDB
Cyanidin 3-O-(6''-p-coumaroyl-glucoside)HMDB
ZederoneMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.076 g/LALOGPS
logP2.7ALOGPS
logP2.85ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)15.14ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area42.74 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity69.7 m³·mol⁻¹ChemAxon
Polarizability26.36 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H18O3
IUPAC name(8E)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradeca-1(11),8,13-trien-2-one
InChI IdentifierInChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5+
InChI KeyCVIVANCKIBYAOP-WEVVVXLNSA-N
Isomeric SMILESCC1=COC2=C1C(=O)C1OC1(C)CC\C=C(C)\C2
Average Molecular Weight246.3016
Monoisotopic Molecular Weight246.125594442
Classification
Description belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Hexahydroxy bile acid, alcohol, or derivatives
  • 25-hydroxysteroid
  • 24-hydroxysteroid
  • Hydroxy bile acid, alcohol, or derivatives
  • Bile acid, alcohol, or derivatives
  • 21-hydroxysteroid
  • 3-hydroxysteroid
  • 12-hydroxysteroid
  • 2-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Fatty alcohol
  • Fatty acyl
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.15%; H 7.37%; O 19.49%DFC
Melting PointMp 153.5-154°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D +265.8 (c, 0.5 in CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-003s-3090000000-3440ed8172a145d43063JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-dfb179f736c51fef9ec3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-3290000000-57b0b09eea5a72942747JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-e8c50acf616f80050e2dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-5a1ce587affb3e85371dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-84fa1adc596be1c286c4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5a-7910000000-4ea27ab7f39c5a20d971JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC17085
Pubchem Compound ID11492496
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36767
CRC / DFC (Dictionary of Food Compounds) IDKGL79-A:KGL78-Z
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00012324
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