Protoleucomelone (CHEM028732)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:39:26 UTC
Update Date2016-11-09 01:18:45 UTC
Accession NumberCHEM028732
Identification
Common NameProtoleucomelone
ClassSmall Molecule
DescriptionConstituent of the kurukawa mushroom (Boletopsis leucomelas) (edibility not reported). Protoleucomelone is found in mushrooms.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
3,4,2',3',5',6',4"-hepataacetoxy-p-terphenylHMDB
BL IHMDB
5,10,12,13-Tetrakis(acetyloxy)-11-[4-(acetyloxy)phenyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetic acidGenerator
Chemical FormulaC30H24O13
Average Molecular Mass592.504 g/mol
Monoisotopic Mass592.122 g/mol
CAS Registry Number112209-51-5
IUPAC Name3,6,11,12-tetrakis(acetyloxy)-5-[4-(acetyloxy)phenyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate
Traditional Name3,6,11,12-tetrakis(acetyloxy)-5-[4-(acetyloxy)phenyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate
SMILESCC(=O)OC1=CC=C(C=C1)C1=C(OC(C)=O)C(OC(C)=O)=C2C(OC3=CC(OC(C)=O)=C(OC(C)=O)C=C23)=C1OC(C)=O
InChI IdentifierInChI=1S/C30H24O13/c1-13(31)37-20-9-7-19(8-10-20)25-27(40-16(4)34)29(42-18(6)36)26-21-11-23(38-14(2)32)24(39-15(3)33)12-22(21)43-30(26)28(25)41-17(5)35/h7-12H,1-6H3
InChI KeyLSEKLPKUWRDLKY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassHexacarboxylic acids and derivatives
Direct ParentHexacarboxylic acids and derivatives
Alternative Parents
Substituents
  • Hexacarboxylic acid or derivatives
  • Phenylbenzofuran
  • Dibenzofuran
  • Phenol ester
  • Benzofuran
  • Phenoxy compound
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Furan
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP4.29ALOGPS
logP2.44ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area170.94 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity143.16 m³·mol⁻¹ChemAxon
Polarizability59.62 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0000090000-041cdc12b1d19f3e4b70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000090000-2939433825900edf7eb1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-0000090000-a63d04269007a5e8f9f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000090000-21153bf3ff14001c51baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000090000-b0e8c219ee0a3b76b356Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-0000090000-0e573d72b9eabad9a4f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1000090000-87a1c37a21936b002c5dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052g-0000090000-9eaede35d8def74b7c83Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000090000-9950e24ec86c0b078d00Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000290000-48f3781e5b18a6c1eb38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pb9-0000090000-1e3e44afc87b97849ab1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000090000-74fa154a0a0951be407eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000190000-6dcb64208fc28c2a47aaSpectrum
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 IDHMDB0034711
FooDB IDFDB013246
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777064
ChEBI IDNot Available
PubChem Compound ID13889541
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.