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Showing Compound Coixinden B (FDB020742)

Record Information
Version1.0
Creation date2010-04-08 22:15:14 UTC
Update date2019-11-26 03:19:23 UTC
Primary IDFDB020742
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCoixinden B
DescriptionCoixinden B belongs to the class of organic compounds known as indenes and isoindenes. Indenes and isoindenes are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring). Coixinden B has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), green tea, robusta coffees (Coffea canephora), coffee and coffee products, and red tea. This could make coixinden b a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Coixinden B.
CAS Number151466-74-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-Acetyl-1-hydroxy-3,5-dimethoxy-1H-indeneHMDB
Coixinden Bdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.66 g/LALOGPS
logP1.19ALOGPS
logP0.86ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)11.77ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity64.2 m³·mol⁻¹ChemAxon
Polarizability24.22 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H14O4
IUPAC name1-(1-hydroxy-3,5-dimethoxy-1H-inden-1-yl)ethan-1-one
InChI IdentifierInChI=1S/C13H14O4/c1-8(14)13(15)7-12(17-3)10-6-9(16-2)4-5-11(10)13/h4-7,15H,1-3H3
InChI KeyBIUULCNWWFDCPG-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(O)(C(C)=O)C2=C1C=C(OC)C=C2
Average Molecular Weight234.2479
Monoisotopic Molecular Weight234.089208936
Classification
Description Belongs to the class of organic compounds known as indenes and isoindenes. Indenes and isoindenes are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring).
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndenes and isoindenes
Sub ClassNot Available
Direct ParentIndenes and isoindenes
Alternative Parents
Substituents
  • Indene
  • Anisole
  • Alkyl aryl ether
  • Tertiary alcohol
  • Alpha-hydroxy ketone
  • Ketone
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.66%; H 6.02%; O 27.32%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCoixinden B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-5900000000-b10bc019ef5b640de86bSpectrum
Predicted GC-MSCoixinden B, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9160000000-0783a0d62f46626365a0Spectrum
Predicted GC-MSCoixinden B, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0190000000-435c18a51f3e3f5eec942015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0390000000-4ac18a7868ef3a08b2262015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06ri-1910000000-dd4efc1003b5ea8aa7922015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-f42170f88740975552bd2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001l-0970000000-8a8e7e849c5d942af7bc2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-2910000000-ecd65e5b2205be9ca1932015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-206d6fd892de952dcddf2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1390000000-44b125a3f4f7ccde45e42021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-6900000000-0e3789ee667532d7f7062021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0190000000-468e6d7303c3ae741c292021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001l-4790000000-74f1ba89d450a064cffe2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01xx-5900000000-079c1abb8c9e2deecc582021-09-25View Spectrum
NMRNot Available
ChemSpider ID8020958
ChEMBL IDNot Available
KEGG Compound IDC17917
Pubchem Compound ID9845244
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40906
CRC / DFC (Dictionary of Food Compounds) IDMXN06-X:MXN07-Y
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference