Showing metabocard for Malabaricone C (BMDB0005798)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:18:41 UTC
Update Date2020-04-22 15:16:22 UTC
BMDB IDBMDB0005798
Secondary Accession Numbers
  • BMDB05798
Metabolite Identification
Common NameMalabaricone C
DescriptionMalabaricone C belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review a small amount of articles have been published on Malabaricone C.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Malabaricone CMeSH
Chemical FormulaC21H26O5
Average Molecular Weight358.4281
Monoisotopic Molecular Weight358.178023942
IUPAC Name1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one
Traditional Namemalabaricone C
CAS Registry Number63335-25-1
SMILES
OC1=CC=CC(O)=C1C(=O)CCCCCCCCC1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
InChI KeyHCOZRFYGIFMIEX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Butyrophenone
  • Aryl alkyl ketone
  • Resorcinol
  • Catechol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point119 - 121 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.15ALOGPS
logP6.56ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.38ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity101.31 m³·mol⁻¹ChemAxon
Polarizability40.2 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1920000000-b8592506af2248437650View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-001i-0092012000-0c22b43dd02d160f671aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0219000000-e51af4d04290eb642011View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0922000000-42c53ffcaea645650850View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-2900000000-4abf227b55b271a2038dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0209000000-0f6a0ead2336735f06fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0915000000-012d981777388454277bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4921000000-5f3698a77ed91a620153View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-7002cb51d7f42580da74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-1914000000-2b2d930703f4846b4e18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-8920000000-098e4e80b4bf38bf80afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0639000000-d71a1b0cdf06248f5975View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1911000000-366ad04c286826c770abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1900000000-85e717dc79759f411d54View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005798
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023771
KNApSAcK IDC00037468
Chemspider ID90651
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100313
PDB IDNot Available
ChEBI ID584521
References
Synthesis ReferenceHosoi S; Kiuchi F; Nakamura N; Imasho M; Ali M A; Sasaki Y; Tanaka E; Tsumamoto Y; Kondo K; Tsuda Y Synthesis and nematocidal activity of diarylnonanoids related to malabaricones. Chemical & pharmaceutical bulletin (1999), 47(1), 37-43.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available