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Showing Compound Americanin D (FDB019227)

Record Information
Version1.0
Creation date2010-04-08 22:14:13 UTC
Update date2019-11-26 03:17:16 UTC
Primary IDFDB019227
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAmericanin D
DescriptionAmericanin D belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Americanin D has been detected, but not quantified in, fruits and green vegetables. This could make americanin D a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Americanin D.
CAS Number77053-45-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.045 g/LALOGPS
logP2.16ALOGPS
logP1.7ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.11ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity88.43 m³·mol⁻¹ChemAxon
Polarizability33.13 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H16O6
IUPAC name(2Z)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
InChI IdentifierInChI=1S/C18H16O6/c19-5-1-2-10-6-12-13(9-20)17(24-18(12)16(23)7-10)11-3-4-14(21)15(22)8-11/h1-8,13,17,20-23H,9H2/b2-1-
InChI KeyCGSLPFBMGQUTKF-UPHRSURJSA-N
Isomeric SMILESOCC1C(OC2=C1C=C(\C=C/C=O)C=C2O)C1=CC(O)=C(O)C=C1
Average Molecular Weight328.316
Monoisotopic Molecular Weight328.094688244
Classification
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
  • Neolignan skeleton
  • Benzofuran
  • Coumaran
  • Catechol
  • Styrene
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxide
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Aldehyde
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAmericanin D, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-0294000000-650ee3755b4a06d2aab6Spectrum
Predicted GC-MSAmericanin D, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-3000049000-a3acdaff9a42f3e00d24Spectrum
Predicted GC-MSAmericanin D, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-0139000000-9368f4b4ae7b232e0c322016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1497000000-a456b8045ef6cd9097ba2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abi-2900000000-e211169cb17748e830042016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0019000000-84d1725590278984a15c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056s-0297000000-1a7ef2686ce1bc28a5b82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-2930000000-a31b41d5a43d9b7196b92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-04e51711b22ceab4cf002021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01si-0096000000-8c55c95074f6e6d475152021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ys-0891000000-fefbe616a5a39d72b92c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0029000000-70202eb9cae4a1595eaa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-9cff30d77b827cb70fbb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-1790000000-829365f10d3f5936de822021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
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 IDHMDB39601
CRC / DFC (Dictionary of Food Compounds) IDLVR70-H:LVR70-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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