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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:34:04 UTC
Update Date2022-03-07 02:55:42 UTC
HMDB IDHMDB0038284
Secondary Accession Numbers
  • HMDB38284
Metabolite Identification
Common NameEnterocin 900
DescriptionEnterocin 900 belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Enterocin 900 has been detected, but not quantified in, fruits. This could make enterocin 900 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Enterocin 900.
Structure
Data?1563863172
Synonyms
ValueSource
2-Isopropenyl-5-methylcyclopentanecarbaldehydeHMDB
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
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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+204.32531661259
DarkChem[M-H]-203.3131661259
DeepCCS[M+H]+213.70530932474
DeepCCS[M-H]-211.30930932474
DeepCCS[M-2H]-244.21930932474
DeepCCS[M+Na]+219.75930932474
AllCCS[M+H]+215.432859911
AllCCS[M+H-H2O]+213.332859911
AllCCS[M+NH4]+217.332859911
AllCCS[M+Na]+217.932859911
AllCCS[M-H]-210.732859911
AllCCS[M+Na-2H]-211.332859911
AllCCS[M+HCOO]-212.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Enterocin 900C(CN1CCCC1)OC1=CC=C(C=C1)C1=C(OC2=C1C=C1CCCCCC1=C2)C1=CC=CC=C14902.8Standard polar33892256
Enterocin 900C(CN1CCCC1)OC1=CC=C(C=C1)C1=C(OC2=C1C=C1CCCCCC1=C2)C1=CC=CC=C13845.0Standard non polar33892256
Enterocin 900C(CN1CCCC1)OC1=CC=C(C=C1)C1=C(OC2=C1C=C1CCCCCC1=C2)C1=CC=CC=C13932.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Enterocin 900 GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f89-9003300000-5bdea19070671d4333f72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enterocin 900 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enterocin 900 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enterocin 900 10V, Positive-QTOFsplash10-0udi-2001900000-1c43a4c0b57a9f6f45102016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enterocin 900 20V, Positive-QTOFsplash10-0002-9103200000-f715fc87daebc3f049432016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enterocin 900 40V, Positive-QTOFsplash10-0592-9030000000-50ed35dfa111f569de242016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enterocin 900 10V, Negative-QTOFsplash10-0udi-1002900000-48a9d9584fcdba81406c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enterocin 900 20V, Negative-QTOFsplash10-0udi-3019400000-f8a34d4b240da0ac74e32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enterocin 900 40V, Negative-QTOFsplash10-0zor-8079200000-a496fc4f6e1ff2e8b4de2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enterocin 900 10V, Positive-QTOFsplash10-0udi-0000900000-29940079df564f3956bb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enterocin 900 20V, Positive-QTOFsplash10-0udi-3002900000-b7d32ac51fca6edf6e632021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enterocin 900 40V, Positive-QTOFsplash10-0002-9000000000-b9532819c20f6a3cef6e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enterocin 900 10V, Negative-QTOFsplash10-0udi-0000900000-32f6155ea34f496a803b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enterocin 900 20V, Negative-QTOFsplash10-0udi-0004900000-808ebdf64f702e1501382021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enterocin 900 40V, Negative-QTOFsplash10-0udi-0029100000-c9b662ac7c6db807f9002021-09-25Wishart LabView Spectrum
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
FooDB IDFDB017599
KNApSAcK IDNot Available
Chemspider ID179530
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102684
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .