Garciduol B (CHEM034494)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:57:33 UTC
Update Date2016-11-09 01:21:08 UTC
Accession NumberCHEM034494
Identification
Common NameGarciduol B
ClassSmall Molecule
DescriptionGarciduol B is found in fruits. Garciduol B is a constituent of Garcinia dulcis (mundu).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC27H18O10
Average Molecular Mass502.426 g/mol
Monoisotopic Mass502.090 g/mol
CAS Registry Number176257-86-6
IUPAC Name2-[2,4-dihydroxy-3-(3-hydroxybenzoyl)-6-methoxyphenyl]-1,4,5-trihydroxy-9H-xanthen-9-one
Traditional Name2-[2,4-dihydroxy-3-(3-hydroxybenzoyl)-6-methoxyphenyl]-1,4,5-trihydroxyxanthen-9-one
SMILESCOC1=C(C(O)=C(C(=O)C2=CC(O)=CC=C2)C(O)=C1)C1=CC(O)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O
InChI IdentifierInChI=1S/C27H18O10/c1-36-18-10-16(30)20(22(32)11-4-2-5-12(28)8-11)25(35)19(18)14-9-17(31)27-21(24(14)34)23(33)13-6-3-7-15(29)26(13)37-27/h2-10,28-31,34-35H,1H3
InChI KeyXKZFGJPNYONQOM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthones
Alternative Parents
Substituents
  • Xanthone
  • Benzophenone
  • Biphenol
  • Aryl-phenylketone
  • Diphenylmethane
  • Chromone
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Benzoyl
  • Methoxybenzene
  • Phenol ether
  • Aryl ketone
  • Resorcinol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Vinylogous acid
  • Heteroaromatic compound
  • Ketone
  • Oxacycle
  • Ether
  • Polyol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen 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 Solubility0.026 g/LALOGPS
logP3.83ALOGPS
logP6.04ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)7.13ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area173.98 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity130.88 m³·mol⁻¹ChemAxon
Polarizability49.12 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0201900000-b8c9f4c9205839981fadSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0fl0-1300039000-79b45d20727d6b96b064Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0100590000-1f5eccd9d032c8b9197bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fki-0321920000-f9afbdd35d71c38c51dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-009i-4902300000-e33b050ad81af257f265Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0011090000-3db1b567b36778296f57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0l1u-1479220000-a15b37d68de65274e521Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052o-2951100000-0a9551482b9baee493cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000090000-681ea045c3001e62f704Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1103590000-3ea6f067f332eb1bd0d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014m-9158500000-41fb8d2102ae5c352fa7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0100090000-85b6a258dfc16434f8fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0102930000-cd8a2b00f9d4990459d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ec-9404400000-72cd8e89ee907ea49cccSpectrum
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 IDHMDB0041381
FooDB IDFDB021312
Phenol Explorer IDNot Available
KNApSAcK IDC00053204
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777565
ChEBI IDNot Available
PubChem Compound ID101689964
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.