Record Information
Version1.0
Creation date2010-04-08 22:15:23 UTC
Update date2019-11-26 03:19:43 UTC
Primary IDFDB020979
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(E)-Antibiotic BE 23372M
Description(E)-Antibiotic BE 23372M belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3 (E)-Antibiotic BE 23372M has been detected, but not quantified in, fats and oils. This could make (e)-antibiotic be 23372M a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-Antibiotic BE 23372M.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.032 g/LALOGPS
logP2.98ALOGPS
logP2.68ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)8.72ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity84.15 m³·mol⁻¹ChemAxon
Polarizability31.55 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H12O6
IUPAC name(3Z)-5-(3,4-dihydroxyphenyl)-3-[(3,5-dihydroxyphenyl)methylidene]-2,3-dihydrofuran-2-one
InChI IdentifierInChI=1S/C17H12O6/c18-12-4-9(5-13(19)8-12)3-11-7-16(23-17(11)22)10-1-2-14(20)15(21)6-10/h1-8,18-21H/b11-3-
InChI KeyNKCVEROYQKLTRJ-JYOAFUTRSA-N
Isomeric SMILESOC1=CC(\C=C2\C=C(OC2=O)C2=CC(O)=C(O)C=C2)=CC(O)=C1
Average Molecular Weight312.2736
Monoisotopic Molecular Weight312.063388116
Classification
Description Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentResorcinols
Alternative Parents
Substituents
  • Catechol
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • 2-furanone
  • Dihydrofuran
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Enol ester
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(E)-Antibiotic BE 23372M, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00lr-0940000000-8f5072fb999907dc1b95Spectrum
Predicted GC-MS(E)-Antibiotic BE 23372M, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000f-1030090000-04572e6865ff06f81e63Spectrum
Predicted GC-MS(E)-Antibiotic BE 23372M, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(E)-Antibiotic BE 23372M, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0239000000-fddfe3350951fc0fd2e72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0941000000-875ec5d9bc11cdbaf3d92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-3900000000-6806b1f440bf950ca9a02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0029000000-e21113ad3e411b1f559a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xr-0097000000-84c5c2d6e86fe2f7cc152017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-029i-0590000000-c63c2d2b1eb239879acb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-b504eaff11e6208b17b12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01u0-0092000000-027e4fc8206ae6e9d33c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0190000000-5b1a5529435f53a3fe0f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-ea6ab14f22620900ef662021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dr-0094000000-2fabbeb7819c7fe930692021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0190000000-7b5bac2020e42b48ee1c2021-09-23View Spectrum
NMRNot Available
ChemSpider ID30777536
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41097
CRC / DFC (Dictionary of Food Compounds) IDMXK34-P:NHM96-W
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
No data available in table
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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