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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:17 UTC
Update Date2022-03-07 02:53:16 UTC
HMDB IDHMDB0032173
Secondary Accession Numbers
  • HMDB32173
Metabolite Identification
Common 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). It is used as a food additive .
Structure
Data?1563862228
Synonyms
ValueSource
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
Chemical FormulaC19H14O2
Average Molecular Weight274.3133
Monoisotopic Molecular Weight274.099379692
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
Traditional Nametetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,8,11,13,15-octaen-17-ylacetic acid
CAS Registry Number8013-01-2
SMILES
OC(=O)CC1C2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2
InChI Identifier
InChI=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
Chemical Taxonomy
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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+162.25131661259
DarkChem[M-H]-159.75631661259
DeepCCS[M+H]+159.46630932474
DeepCCS[M-H]-157.0730932474
DeepCCS[M-2H]-189.95430932474
DeepCCS[M+Na]+165.4630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bakers yeast extractOC(=O)CC1C2=CC=CC=C2C2=C1C1=CC=CC=C1C=C24461.9Standard polar33892256
Bakers yeast extractOC(=O)CC1C2=CC=CC=C2C2=C1C1=CC=CC=C1C=C22156.2Standard non polar33892256
Bakers yeast extractOC(=O)CC1C2=CC=CC=C2C2=C1C1=CC=CC=C1C=C22665.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Bakers yeast extract,1TMS,isomer #1C[Si](C)(C)OC(=O)CC1C2=CC=CC=C2C2=CC=C3C=CC=CC3=C212667.1Semi standard non polar33892256
Bakers yeast extract,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1C2=CC=CC=C2C2=CC=C3C=CC=CC3=C212964.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bakers yeast extract GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-0190000000-823eb1f0bfbc44b148692017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bakers yeast extract GC-MS (1 TMS) - 70eV, Positivesplash10-00c0-9163000000-f8752de81b5fef1139732017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bakers yeast extract GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bakers yeast extract GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bakers yeast extract 10V, Positive-QTOFsplash10-056r-0090000000-cb0031e5095cdaeae48a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bakers yeast extract 20V, Positive-QTOFsplash10-004i-0090000000-7f0a3847e8add75022192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bakers yeast extract 40V, Positive-QTOFsplash10-004i-2290000000-68e8d326747dff93c7ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bakers yeast extract 10V, Negative-QTOFsplash10-00fr-0090000000-a1167ed0ea9f180772bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bakers yeast extract 20V, Negative-QTOFsplash10-00b9-0090000000-a330ddcca315adcdceb22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bakers yeast extract 40V, Negative-QTOFsplash10-06vl-3090000000-4f714aaa67edf385b2352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bakers yeast extract 10V, Positive-QTOFsplash10-004i-0090000000-539cf3a4bc9dc97126d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bakers yeast extract 20V, Positive-QTOFsplash10-004i-0090000000-94f5bcc8af54bd748ea22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bakers yeast extract 40V, Positive-QTOFsplash10-004i-0090000000-05e44da82e889aeebdf42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bakers yeast extract 10V, Negative-QTOFsplash10-00di-0090000000-859b0df98a228d675d412021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bakers yeast extract 20V, Negative-QTOFsplash10-004i-0090000000-19ab1e47b2c7ec112b5e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bakers yeast extract 40V, Negative-QTOFsplash10-004i-0090000000-561e3cf0020c0fd344282021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008988
KNApSAcK IDNot Available
Chemspider ID21406545
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24973165
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .