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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:04:02 UTC
Update Date2019-07-23 06:29:58 UTC
HMDB IDHMDB0039565
Secondary Accession Numbers
  • HMDB39565
Metabolite Identification
Common NameBL II
DescriptionBL II belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. BL II is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, BL II has been detected, but not quantified in, mushrooms. This could make BL II a potential biomarker for the consumption of these foods.
Structure
Data?1563863398
Synonyms
ValueSource
5,10,12,13-Tetrakis(acetyloxy)-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetic acidGenerator
Chemical FormulaC28H22O12
Average Molecular Weight550.4671
Monoisotopic Molecular Weight550.111126168
IUPAC Name5,10,12,13-tetrakis(acetyloxy)-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate
Traditional Name5,10,12,13-tetrakis(acetyloxy)-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1=C(OC(C)=O)C=C2C(OC3=C(OC(C)=O)C(C4=CC=C(O)C=C4)=C(OC(C)=O)C(OC(C)=O)=C23)=C1
InChI Identifier
InChI=1S/C28H22O12/c1-12(29)35-21-10-19-20(11-22(21)36-13(2)30)40-28-24(19)27(39-16(5)33)25(37-14(3)31)23(26(28)38-15(4)32)17-6-8-18(34)9-7-17/h6-11,34H,1-5H3
InChI KeyBKYOIMKDXAUYEQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassPentacarboxylic acids and derivatives
Direct ParentPentacarboxylic acids and derivatives
Alternative ParentsNot Available
SubstituentsNot Available
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 Point130 - 131 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP4.04ALOGPS
logP2.53ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.4ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area164.87 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity134.01 m³·mol⁻¹ChemAxon
Polarizability54.71 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1000930000-45f799b45f7e460f3c85Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-000i-1000090000-e025e9498c524d17277eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000690000-1d0819c94be71af7c02eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-0000930000-c303495da4a27771dcbaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-0000900000-543276cdfdf619f09794Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1000190000-a92d430e0288640a829aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-2000950000-46518d5a8c7486fd54f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0900-3000900000-c4ebedcf715434c45945Spectrum
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
FooDB IDFDB019186
KNApSAcK IDNot Available
Chemspider ID8228847
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10053287
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .