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Showing Compound Lepidine F (FDB011089)

Record Information
Version1.0
Creation date2010-04-08 22:09:27 UTC
Update date2019-11-26 03:04:33 UTC
Primary IDFDB011089
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLepidine F
DescriptionLepidine F belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Lepidine F has been detected, but not quantified in, brassicas and garden cresses (Lepidium sativum). This could make lepidine F a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Lepidine F.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.053 g/LALOGPS
logP2.9ALOGPS
logP2.69ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)9.38ChemAxon
pKa (Strongest Basic)7.35ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.82 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity99.39 m³·mol⁻¹ChemAxon
Polarizability36.46 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H18N4O2
IUPAC name4-[2-hydroxy-5-(1H-imidazol-2-ylmethyl)phenyl]-3-(1H-imidazol-2-ylmethyl)phenol
InChI IdentifierInChI=1S/C20H18N4O2/c25-15-2-3-16(14(11-15)12-20-23-7-8-24-20)17-9-13(1-4-18(17)26)10-19-21-5-6-22-19/h1-9,11,25-26H,10,12H2,(H,21,22)(H,23,24)
InChI KeyXQANLWORMFUCPG-UHFFFAOYSA-N
Isomeric SMILESOC1=CC=C(C(CC2=NC=CN2)=C1)C1=C(O)C=CC(CC2=NC=CN2)=C1
Average Molecular Weight346.3825
Monoisotopic Molecular Weight346.14297584
Classification
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • 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-MSLepidine F, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-1193000000-3762490e41afa86511bcSpectrum
Predicted GC-MSLepidine F, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00b9-1000900000-35966d6e7f8e794d84c9Spectrum
Predicted GC-MSLepidine F, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-c844f292b0c10286937e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0359000000-e1f20025728f6b94b0392016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-055o-3696000000-eb45678dc0aaf25830302016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-011dab3a43bf1b53e9ad2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0119000000-26cdb893329ac54f48a32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-3983000000-7d37a030789f76b67fe92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-6814d68db199cd29f1d22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0096000000-5f530d5c593e53ca3c092021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lb-2591000000-110b4978fb02fd6033dd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0019000000-2a08f0c15c14c7983d872021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0093000000-2094366643b0b6006bd22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-3492000000-306fc420dbee15ccd70a2021-09-22View Spectrum
NMRNot Available
ChemSpider ID30776973
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 IDHMDB33094
CRC / DFC (Dictionary of Food Compounds) IDFYQ49-J:FYQ49-J
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00028463
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
Garden cressExpected but not quantifiedNot AvailableKNAPSACK
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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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.