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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:36:44 UTC
Update Date2019-01-11 19:48:57 UTC
HMDB IDHMDB0034709
Secondary Accession Numbers
  • HMDB34709
Metabolite Identification
Common NameBL IV
DescriptionBL IV is found in mushrooms. BL IV is a constituent of the kurukawa mushroom (Boletopsis leucomelas) (edibility not reported)
Structure
Data?1547236137
Synonyms
ValueSource
Cibacron blueHMDB
Cibacron blue 3gaHMDB
Cibacron blue F 3gaHMDB
Reactive blue 2HMDB
Chemical FormulaC24H18O10
Average Molecular Weight466.3937
Monoisotopic Molecular Weight466.089996796
IUPAC Name4,6-bis(acetyloxy)-11,12-dihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaen-3-yl acetate
Traditional Name4,6-bis(acetyloxy)-11,12-dihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaen-3-yl acetate
CAS Registry Number112209-53-7
SMILES
CC(=O)OC1=C2OC3=C(C=C(O)C(O)=C3)C2=C(OC(C)=O)C(OC(C)=O)=C1C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C24H18O10/c1-10(25)31-21-19(13-4-6-14(28)7-5-13)22(32-11(2)26)24-20(23(21)33-12(3)27)15-8-16(29)17(30)9-18(15)34-24/h4-9,28-30H,1-3H3
InChI KeyDTOIFOOSMQSUBD-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
  • Hydroxyquinol derivative
  • 1,2-diphenol
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Acetate salt
  • Furan
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 Point242 - 245 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.085 g/LALOGPS
logP3.96ALOGPS
logP2.71ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)8.46ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area152.73 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity115.7 m³·mol⁻¹ChemAxon
Polarizability46.02 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, Positivesplash10-001i-3009700000-5ca5ab890ffa7e5f8b3cJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-004i-2000029000-9c72e0defb05b22362d0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0690-0002900000-500061fcdf1492f3c985JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0arr-0007900000-5f6af351206d97f184abJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1009200000-a9c0129eaa17ca1c95f3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xr-1000900000-bc6c4905f88e2235dcb9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-074i-3005900000-db14893628bde41dcc66JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9008200000-2d9d303a5638d5cc00c4JSpectraViewer | 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 IDFDB013244
KNApSAcK IDNot Available
Chemspider ID8519912
KEGG Compound IDC13746
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10344454
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.. .