5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one (CHEM033061)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:54:17 UTC
Update Date2016-11-09 01:20:50 UTC
Accession NumberCHEM033061
Identification
Common Name5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one
ClassSmall Molecule
Description5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one is found in green vegetables. 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one is a constituent of the famine food Agave americana.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one, 9ciHMDB
5-Hydroxy-7-methoxy-2-tritriacontylchromoneHMDB
Chemical FormulaC43H74O4
Average Molecular Mass655.045 g/mol
Monoisotopic Mass654.559 g/mol
CAS Registry Number144049-68-3
IUPAC Name5-hydroxy-7-methoxy-2-tritriacontyl-4H-chromen-4-one
Traditional Name5-hydroxy-7-methoxy-2-tritriacontylchromen-4-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(O)C=C(OC)C=C2O1
InChI IdentifierInChI=1S/C43H74O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-35-40(44)43-41(45)36-39(46-2)37-42(43)47-38/h35-37,45H,3-34H2,1-2H3
InChI KeyVCUFPKRXFVNKKD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentChromones
Alternative Parents
Substituents
  • Chromone
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Ether
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility1.3e-05 g/LALOGPS
logP11.12ALOGPS
logP16.36ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)8.58ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity202.71 m³·mol⁻¹ChemAxon
Polarizability88.92 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-4492000000-9d65375cc426cb54e582Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one,1TMS,#1" TMS) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0001009000-2b7c8c725d484f361bb1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052k-0249405000-fc1958aca4c69254c747Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-007a-1392643000-ce855ded4ff10579a4acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000009000-8d0ec31a4f010ba94d19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0120009000-a309114ddbe8375dc823Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016s-1700096000-7808048258f85407a085Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000009000-28fdfd437dda78da7395Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0211109000-1053e61333dc90e4d233Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0553-3910022000-e23e96d01bc1acb10e1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000019000-bc46f9155e651d7747c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1024797000-0d7974638cf239a9c6d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gea-2033960000-c872d6a34135a47c6771Spectrum
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 IDHMDB0039739
FooDB IDFDB019381
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4479724
ChEBI IDNot Available
PubChem Compound ID5322151
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.