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Showing Compound Lettucenin A (FDB015675)

Record Information
Version1.0
Creation date2010-04-08 22:11:59 UTC
Update date2020-02-24 19:11:00 UTC
Primary IDFDB015675
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLettucenin A
DescriptionLettucenin A belongs to the class of organic compounds known as cycloheptafurans. These are organic heterocyclic compounds containing a cycloheptane derivative fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Lettucenin A has been detected, but not quantified in, lettuces (Lactuca sativa) and romaine lettuces (Lactuca sativa L. var. longifolia). This could make lettucenin a a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Lettucenin A.
CAS Number97915-46-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.3 g/LALOGPS
logP2.6ALOGPS
logP1.21ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity70.72 m³·mol⁻¹ChemAxon
Polarizability25.48 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H12O3
IUPAC name6-methyl-9-methylidene-2-oxo-2H,7H,8H,9H-azuleno[4,5-b]furan-3-carbaldehyde
InChI IdentifierInChI=1S/C15H12O3/c1-8-3-6-11-12(7-16)15(17)18-14(11)13-9(2)4-5-10(8)13/h3,6-7H,2,4-5H2,1H3
InChI KeyPATCUDSVUMFCMB-UHFFFAOYSA-N
Isomeric SMILESCC1=C2CCC(=C)C2=C2OC(=O)C(C=O)=C2C=C1
Average Molecular Weight240.254
Monoisotopic Molecular Weight240.07864425
Classification
Description Belongs to the class of organic compounds known as cycloheptafurans. These are organic heterocyclic compounds containing a cycloheptane derivative fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassCycloheptafurans
Sub ClassNot Available
Direct ParentCycloheptafurans
Alternative Parents
Substituents
  • Cycloheptafuran
  • Aryl-aldehyde
  • Heteroaromatic compound
  • Furan
  • Lactone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSLettucenin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-0590000000-bd5e07314e9598974438Spectrum
Predicted GC-MSLettucenin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLettucenin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-1a929286d10e341e8c7a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0690000000-5b95d271fceefa1219bf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-3900000000-69e2312015f2721c9a7a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-27996a84f77db75179262016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0290000000-c96e565799c498b125642016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1900000000-387fe0ef6f6c911c35962016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-68ba9ba0c5a355ceefe42021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01p9-0090000000-55248e35dfc1da0377412021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-0950000000-6ed4031fd727a817dba72021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-250f7f03bbf18e8fd5e62021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0090000000-55f8da2cb86438a6ef5b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbi-1920000000-67126ca0cc7382fbb3702021-09-25View Spectrum
NMRNot Available
ChemSpider ID155799
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID178999
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36738
CRC / DFC (Dictionary of Food Compounds) IDKFT51-T:KFT51-T
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00020829
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
Processing...
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.