Record Information
Version1.0
Creation date2010-04-08 22:08:21 UTC
Update date2018-05-28 23:20:42 UTC
Primary IDFDB008988
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBakers yeast extract
DescriptionBakers yeast extract belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Bakers yeast extract is a weakly acidic compound (based on its pKa).
CAS Number8013-01-2
Structure
Thumb
Synonyms
SynonymSource
11H-Benzo[a]fluoren-11-ylacetic acidHMDB
2-{tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,8,11,13,15-octaen-17-yl}acetateGenerator
11H-benzo[a]fluoren-11-ylacetic acidbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00047 g/LALOGPS
logP4.48ALOGPS
logP4.14ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)4.84ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity82.14 m³·mol⁻¹ChemAxon
Polarizability29.72 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC19H14O2
IUPAC name2-{tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,8,11,13,15-octaen-17-yl}acetic acid
InChI IdentifierInChI=1S/C19H14O2/c20-18(21)11-17-15-8-4-3-7-14(15)16-10-9-12-5-1-2-6-13(12)19(16)17/h1-10,17H,11H2,(H,20,21)
InChI KeyGQNBDGXKDJSVGQ-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CC1C2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2
Average Molecular Weight274.3133
Monoisotopic Molecular Weight274.099379692
Classification
Description belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassFluorenes
Sub ClassNot Available
Direct ParentFluorenes
Alternative Parents
Substituents
  • Fluorene
  • Naphthalene
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-0190000000-823eb1f0bfbc44b14869JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00c0-9163000000-f8752de81b5fef113973JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0090000000-cb0031e5095cdaeae48aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-7f0a3847e8add7502219JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-2290000000-68e8d326747dff93c7aeJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-0090000000-a1167ed0ea9f180772bbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-0090000000-a330ddcca315adcdceb2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06vl-3090000000-4f714aaa67edf385b235JSpectraViewer
ChemSpider ID21406545
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24973165
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32173
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID269
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