Colupdox a (CHEM032921)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:48:00 UTC
Update Date2016-11-09 01:20:49 UTC
Accession NumberCHEM032921
Identification
Common NameColupdox a
ClassSmall Molecule
DescriptionColupdox a is found in alcoholic beverages. Colupdox a is isolated from hops.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC25H36O6
Average Molecular Mass432.550 g/mol
Monoisotopic Mass432.251 g/mol
CAS Registry Number35923-67-2
IUPAC Name7-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-3a-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one
Traditional Name7-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-3a-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one
SMILESCC(C)C(=O)C1=C(O)C2(CC=C(C)C)CC(OC2=C(CC2OC2(C)C)C1=O)C(C)(C)O
InChI IdentifierInChI=1S/C25H36O6/c1-13(2)9-10-25-12-17(23(5,6)29)30-22(25)15(11-16-24(7,8)31-16)20(27)18(21(25)28)19(26)14(3)4/h9,14,16-17,28-29H,10-12H2,1-8H3
InChI KeyKXYBBCKZQBTXQB-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
  • Tertiary alcohol
  • Tetrahydrofuran
  • Vinylogous ester
  • Vinylogous acid
  • Ketone
  • Cyclic ketone
  • Dialkyl ether
  • Enol
  • Oxirane
  • Ether
  • Oxacycle
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • 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 Solubility0.012 g/LALOGPS
logP3.24ALOGPS
logP3.44ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)2.54ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.36 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity121.71 m³·mol⁻¹ChemAxon
Polarizability48.23 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, Positivesplash10-0a4i-9208300000-1b5f36d95b6dfc46e77aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-03l0-9300380000-3f3fc628a27edb39d6f7Spectrum
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, Positivesplash10-02al-1009600000-10e54bfa78bb54d28e6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01bi-9008100000-f4a4f4d225ac73994171Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-007c-9065000000-418ceecd39411815da1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1002900000-191ac02b917437d1b4d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03k9-4029200000-c4a40deee0c33b0b6744Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00li-9012000000-7f28b172db5dbf903959Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000900000-a9e93838f6a6cf343609Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1009800000-386c48bc372352711c91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9158100000-69bacb53bd26dbfdad4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-63d9e1b4ab71c248f93cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-3001900000-52d178a420a8219f4aa3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052g-3096000000-ce4abea488ea4fa47be2Spectrum
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 IDHMDB0039597
FooDB IDFDB019223
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014829
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.