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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:53:17 UTC
Update Date2019-07-23 06:32:22 UTC
HMDB IDHMDB0040358
Secondary Accession Numbers
  • HMDB40358
Metabolite Identification
Common Name(R)-Bitalin A
Description(R)-Bitalin A belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure (R)-Bitalin A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (R)-Bitalin A has been detected, but not quantified in, herbs and spices and tea. This could make (R)-bitalin a a potential biomarker for the consumption of these foods.
Structure
Data?1563863542
SynonymsNot Available
Chemical FormulaC13H14O3
Average Molecular Weight218.2485
Monoisotopic Molecular Weight218.094294314
IUPAC Name1-[2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one
Traditional Name1-[2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
CAS Registry Number35844-67-8
SMILES
CC(=O)C1=CC2=C(OC(C2)C(=C)CO)C=C1
InChI Identifier
InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3
InChI KeyJRWKMIYLVXKKAN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAcetophenones
Direct ParentAcetophenones
Alternative Parents
Substituents
  • Acetophenone
  • Coumaran
  • Aryl ketone
  • Aryl alkyl ketone
  • Alkyl aryl ether
  • Ketone
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary alcohol
  • Alcohol
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.36 g/LALOGPS
logP1.28ALOGPS
logP1.17ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)15.07ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity61.12 m³·mol⁻¹ChemAxon
Polarizability23.61 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fb9-7940000000-beac6a495a1384c191b9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-9230000000-3a0beda2953828fdbed1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-0290000000-4f7cd0b8b70a5c82c367Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1790000000-2e9d300972e1980b487fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-3900000000-d3e1aded9461866e5692Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0390000000-ee897d2ff30966349ab7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ks-1920000000-5cfb80585395f905ae2aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-8900000000-f828c1b345e4d1418203Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB020086
KNApSAcK IDNot Available
Chemspider ID22370124
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12414277
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .