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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:34:04 UTC
Update Date2019-01-11 19:55:09 UTC
HMDB IDHMDB0038284
Secondary Accession Numbers
  • HMDB38284
Metabolite Identification
Common NameEnterocin 900
DescriptionEnterocin 900 is found in fruits. Enterocin 900 is produced by Enterococcus faecium BFE900 from black olives.
Structure
Data?1547236509
SynonymsNot Available
Chemical FormulaC31H33NO2
Average Molecular Weight451.5992
Monoisotopic Molecular Weight451.251129305
IUPAC Name1-[2-(4-{5-phenyl-4-oxatricyclo[7.5.0.0³,⁷]tetradeca-1,3(7),5,8-tetraen-6-yl}phenoxy)ethyl]pyrrolidine
Traditional Name1-[2-(4-{5-phenyl-4-oxatricyclo[7.5.0.0³,⁷]tetradeca-1,3(7),5,8-tetraen-6-yl}phenoxy)ethyl]pyrrolidine
CAS Registry Number179530-08-6
SMILES
C(CN1CCCC1)OC1=CC=C(C=C1)C1=C(OC2=C1C=C1CCCCCC1=C2)C1=CC=CC=C1
InChI Identifier
InChI=1S/C31H33NO2/c1-3-9-24(10-4-1)31-30(28-21-25-11-5-2-6-12-26(25)22-29(28)34-31)23-13-15-27(16-14-23)33-20-19-32-17-7-8-18-32/h1,3-4,9-10,13-16,21-22H,2,5-8,11-12,17-20H2
InChI KeyLSRSTEGFQPNESQ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
Class2-arylbenzofuran flavonoids
Sub ClassNot Available
Direct Parent2-arylbenzofuran flavonoids
Alternative Parents
Substituents
  • 2-arylbenzofuran flavonoid
  • Phenylbenzofuran
  • 2-phenylbenzofuran
  • Benzofuran
  • Phenol ether
  • Alkyl aryl ether
  • Benzenoid
  • N-alkylpyrrolidine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Pyrrolidine
  • Furan
  • Tertiary aliphatic amine
  • Tertiary amine
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

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 Solubility0.0011 g/LALOGPS
logP8.16ALOGPS
logP7.51ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)8.93ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.61 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity139.16 m³·mol⁻¹ChemAxon
Polarizability54.6 ųChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f89-9003300000-5bdea19070671d4333f7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2001900000-1c43a4c0b57a9f6f4510JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9103200000-f715fc87daebc3f04943JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0592-9030000000-50ed35dfa111f569de24JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1002900000-48a9d9584fcdba81406cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-3019400000-f8a34d4b240da0ac74e3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zor-8079200000-a496fc4f6e1ff2e8b4deJSpectraViewer | MoNA
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
FoodDB IDFDB017599
KNApSAcK IDNot Available
Chemspider ID179530
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound207212
PDB IDNot Available
ChEBI 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.. .