Maclurin (CHEM026983)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:25:25 UTC
Update Date2016-11-09 01:18:22 UTC
Accession NumberCHEM026983
Identification
Common NameMaclurin
ClassSmall Molecule
DescriptionMaclurin is found in fruits. Extract from heartwood of Garcinia mangostana (mangosteen). Also from Morus alba (white mulberry
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
MacurinHMDB
(3,4-Dihydroxyphenyl)(2,4,6-trihydroxyphenyl)-methanoneHMDB
(3,4-Dihydroxyphenyl)(2,4,6-trihydroxyphenyl)methanoneHMDB
(3,4-Dihydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone, 9ciHMDB
2,3',4,4', 6-PentahydroxybenzophenoneHMDB
2,3',4,4',6-Pentahydroxy-benzophenoneHMDB
Benzophenone, 2,3',4,4',6-pentahydroxy- (8ci)HMDB
Fustic extractHMDB
Kino-yellowHMDB
LaguncurinHMDB
MaklurinHMDB
Moringerbic acidHMDB
Morintannic acidHMDB
Moritannic acidHMDB
Patent fustinHMDB
Maclura pomifera lectinHMDB
Chemical FormulaC13H10O6
Average Molecular Mass262.215 g/mol
Monoisotopic Mass262.048 g/mol
CAS Registry Number519-34-6
IUPAC Name2-(3,4-dihydroxybenzoyl)benzene-1,3,5-triol
Traditional Namemaclurin
SMILESOC1=CC(O)=C(C(=O)C2=CC(O)=C(O)C=C2)C(O)=C1
InChI IdentifierInChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H
InChI KeyXNWPXDGRBWJIES-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzophenones
Direct ParentBenzophenones
Alternative Parents
Substituents
  • Benzophenone
  • Diphenylmethane
  • Aryl-phenylketone
  • Benzenetriol
  • Phloroglucinol derivative
  • Benzoyl
  • Catechol
  • Aryl ketone
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Vinylogous acid
  • Ketone
  • Polyol
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.38 g/LALOGPS
logP1.69ALOGPS
logP3.21ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)7.51ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity66.54 m³·mol⁻¹ChemAxon
Polarizability24.43 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0w2i-1960000000-a91a19230740c761033bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positivesplash10-0a4i-1031049000-81db655b2ca13bb6afebSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0290000000-fbb56dcaca07a4bea929Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w2i-0950000000-9b21b4461d1ea4a4af62Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zg0-4900000000-3bc5f3e54fad9666a428Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0290000000-6e832c2a32a7654f816bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0930000000-131ce3a86b082a812377Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2900000000-1d71c1e81c7f0951a94bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0iki-0950000000-5d1ba45c59b22bfd6437Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-1900000000-be94ead8c8c31b5a772fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldi-9610000000-97fafe7fadc28a756155Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0190000000-8d62b8af06c27a905950Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0590000000-e365181703013d894b77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9520000000-654c3014b653724f8783Spectrum
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 IDHMDB0032644
FooDB IDFDB010593
Phenol Explorer IDNot Available
KNApSAcK IDC00003003
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID61520
ChEBI IDNot Available
PubChem Compound ID68213
Kegg Compound IDC09951
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.