Enterocin 900 (CHEM031637)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:48:31 UTC
Update Date2016-11-09 01:19:18 UTC
Accession NumberCHEM031637
Identification
Common NameEnterocin 900
ClassSmall Molecule
DescriptionEnterocin 900 is found in fruits. Enterocin 900 is produced by Enterococcus faecium BFE900 from black olives.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-Isopropenyl-5-methylcyclopentanecarbaldehydeHMDB
Chemical FormulaC31H33NO2
Average Molecular Mass451.599 g/mol
Monoisotopic Mass451.251 g/mol
CAS Registry Number179530-08-6
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
SMILESC(CN1CCCC1)OC1=CC=C(C=C1)C1=C(OC2=C1C=C1CCCCCC1=C2)C1=CC=CC=C1
InChI IdentifierInChI=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
Description 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
  • 2-phenylbenzofuran
  • Phenylbenzofuran
  • Benzofuran
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • N-alkylpyrrolidine
  • Heteroaromatic compound
  • Furan
  • Pyrrolidine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Ether
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • 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 Solubility0.0011 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 FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f89-9003300000-5bdea19070671d4333f7Spectrum
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, Positivesplash10-0udi-2001900000-1c43a4c0b57a9f6f4510Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9103200000-f715fc87daebc3f04943Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0592-9030000000-50ed35dfa111f569de24Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1002900000-48a9d9584fcdba81406cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-3019400000-f8a34d4b240da0ac74e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zor-8079200000-a496fc4f6e1ff2e8b4deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-29940079df564f3956bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-3002900000-b7d32ac51fca6edf6e63Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-b9532819c20f6a3cef6eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-32f6155ea34f496a803bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0004900000-808ebdf64f702e150138Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0029100000-c9b662ac7c6db807f900Spectrum
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 IDHMDB0038284
FooDB IDFDB017599
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID179530
ChEBI IDNot Available
PubChem Compound ID102684
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.