Pratenol B (CHEM033784)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:25:50 UTC
Update Date2016-11-09 01:21:00 UTC
Accession NumberCHEM033784
Identification
Common NamePratenol B
ClassSmall Molecule
DescriptionPratenol B is found in herbs and spices. Pratenol B is a constituent of Trifolium pratense (red clover).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2E)-3-(7-Hydroxy-2H-chromen-3-yl)-4-oxohex-2-enedioateHMDB
Chemical FormulaC15H12O7
Average Molecular Mass304.252 g/mol
Monoisotopic Mass304.058 g/mol
CAS Registry Number147710-51-8
IUPAC Name(2E)-3-(7-hydroxy-2H-chromen-3-yl)-4-oxohex-2-enedioic acid
Traditional Name(2E)-3-(7-hydroxy-2H-chromen-3-yl)-4-oxohex-2-enedioic acid
SMILESOC(=O)CC(=O)C(=C\C(O)=O)\C1=CC2=C(OC1)C=C(O)C=C2
InChI IdentifierInChI=1S/C15H12O7/c16-10-2-1-8-3-9(7-22-13(8)4-10)11(5-14(18)19)12(17)6-15(20)21/h1-5,16H,6-7H2,(H,18,19)(H,20,21)/b11-5+
InChI KeyWKBLWDNPQQYILN-VZUCSPMQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent1-benzopyrans
Alternative Parents
Substituents
  • 1-benzopyran
  • Medium-chain keto acid
  • Alkyl aryl ether
  • Beta-keto acid
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • B'-hydroxy-alpha,beta-unsaturated-ketone
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Unsaturated fatty acid
  • Fatty acyl
  • Beta-hydroxy ketone
  • Keto acid
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated ketone
  • Acryloyl-group
  • Enone
  • Ketone
  • Oxacycle
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.06 g/LALOGPS
logP1.45ALOGPS
logP1.34ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)2.91ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity75.51 m³·mol⁻¹ChemAxon
Polarizability28.1 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014u-3190000000-6231eb096d0efc59b22cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-05gr-8104930000-b12af3156fa2be93cf9eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-3dce4905d1f43a03320eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08mv-0590000000-aa63a137c7a9f30766c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-6930000000-0e63493ee25f460222ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pb9-0093000000-03395691b1fa2f98ebdbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-2390000000-f220de50da02f0c3beccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0btc-5970000000-a517b01c7f132105a2b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ap3-0090000000-4ea78b198deee89f78feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ukd-0490000000-8e94eb356375699ec570Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dm-2970000000-336e82cd401138863f62Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-0391000000-016d6b011b73e1caa951Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0951000000-4518c685c77e6aaf2ba7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-3920000000-925d949ac5b92059ba06Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0040631
FooDB IDFDB020422
Phenol Explorer IDNot Available
KNApSAcK IDC00057076
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777496
ChEBI IDNot Available
PubChem Compound ID131752877
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.