You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:04:05 UTC
Update Date2019-01-11 19:57:23 UTC
HMDB IDHMDB0039566
Secondary Accession Numbers
  • HMDB39566
Metabolite Identification
Common NameBL III
DescriptionBL III is found in mushrooms. BL III is a constituent of the kurukawa mushroom (Boletopsis leucomelas) (edibility not reported).
Structure
Data?1547236643
SynonymsNot Available
Chemical FormulaC26H20O11
Average Molecular Weight508.4304
Monoisotopic Molecular Weight508.100561482
IUPAC Name3,6-bis(acetyloxy)-5-[4-(acetyloxy)phenyl]-11,12-dihydroxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaen-4-yl acetate
Traditional Name3,6-bis(acetyloxy)-5-[4-(acetyloxy)phenyl]-11,12-dihydroxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaen-4-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1=CC=C(C=C1)C1=C(OC(C)=O)C(OC(C)=O)=C2C3=C(OC2=C1OC(C)=O)C=C(O)C(O)=C3
InChI Identifier
InChI=1S/C26H20O11/c1-11(27)33-16-7-5-15(6-8-16)21-23(34-12(2)28)25(36-14(4)30)22-17-9-18(31)19(32)10-20(17)37-26(22)24(21)35-13(3)29/h5-10,31-32H,1-4H3
InChI KeyRCCVHCHMVALAKN-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassPhenylbenzofurans
Direct ParentPhenylbenzofurans
Alternative Parents
Substituents
  • Phenylbenzofuran
  • Dibenzofuran
  • Tetracarboxylic acid or derivatives
  • Phenol ester
  • Phenoxy compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Furan
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Oxacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point194 - 196 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.044 g/LALOGPS
logP4.16ALOGPS
logP2.62ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)8.52ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area158.8 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity124.85 m³·mol⁻¹ChemAxon
Polarizability50.78 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-1000900000-9d618b60870b5adc010eJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00kb-1000093000-11fd3c0ab6b1c64d1d9eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aos-0000910000-e8d11d10105cccbddf46JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05ot-0000900000-6ec1489dad22e50bd541JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000900000-9f5759513f1355eeaf36JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1000920000-cef13521defe27d36274JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-1000900000-49d677017ff14540bb25JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-2000900000-1279fc4e340772258875JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019187
KNApSAcK IDNot Available
Chemspider ID8589360
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10413926
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .