Colupox b (CHEM032922)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:48:04 UTC
Update Date2016-11-09 01:20:49 UTC
Accession NumberCHEM032922
Identification
Common NameColupox b
ClassSmall Molecule
DescriptionColupox b is found in alcoholic beverages. Colupox b is isolated from hops.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC25H36O5
Average Molecular Mass416.550 g/mol
Monoisotopic Mass416.256 g/mol
CAS Registry Number36136-11-5
IUPAC Name7-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxy-3a-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2-(propan-2-yl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one
Traditional Name7-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxy-2-isopropyl-3a-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one
SMILESCC(C)C1CC2(CC=C(C)C)C(O1)=C(CC1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O
InChI IdentifierInChI=1S/C25H36O5/c1-13(2)9-10-25-12-17(14(3)4)29-23(25)16(11-18-24(7,8)30-18)21(27)19(22(25)28)20(26)15(5)6/h9,14-15,17-18,28H,10-12H2,1-8H3
InChI KeyOIQBFSJIAYCREW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassNot Available
Direct ParentBenzofurans
Alternative Parents
Substituents
  • Benzofuran
  • Tetrahydrofuran
  • Vinylogous ester
  • Vinylogous acid
  • Ketone
  • Cyclic ketone
  • Dialkyl ether
  • Enol
  • Oxirane
  • Ether
  • Oxacycle
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 Solubility0.0092 g/LALOGPS
logP3.81ALOGPS
logP4.68ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)2.61ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area76.13 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity120.1 m³·mol⁻¹ChemAxon
Polarizability47.48 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fmi-4219100000-03cdf27a624d47b517bdSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0101-4200900000-da09263c11fc973812edSpectrum
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, Positivesplash10-014j-1009300000-a86e6a12b62415518637Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avr-9007000000-5117c0ea011d209dcfd9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-9083000000-6450b0cf8e797a1f31cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1004900000-4c939083f69149de3479Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lb-3039100000-279ce225c8180f0ed9e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-9013000000-1ec54eb6ca20cd5a9e04Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000900000-9adc5cc4c4bac14bef73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1003900000-9ac813353cbccf63fb4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufr-1079000000-4d14699f947bbe2d8e58Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0004900000-4856e28ecb22460be62cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-1019300000-58c6d0f2c262ec7cf7cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-4149000000-0a225d869d307f97b31eSpectrum
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 IDHMDB0039598
FooDB IDFDB019224
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014830
ChEBI IDNot Available
PubChem Compound IDNot Available
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.