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Dalbergioidin (FDB010668)

Record Information
Version1.0
Creation date2010-04-08 22:09:14 UTC
Update date2020-02-24 19:11:00 UTC
Primary IDFDB010668
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDalbergioidin
DescriptionDalbergioidin belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4. Thus, dalbergioidin is considered to be a flavonoid. Dalbergioidin has been detected, but not quantified in, several different foods, such as adzuki beans (Vigna angularis), pulses, climbing beans (Vigna umbellata), scarlet beans (Phaseolus coccineus), and common beans (Phaseolus vulgaris). This could make dalbergioidin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Dalbergioidin.
CAS Number30368-42-4
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.38 g/LALOGPS
logP2.06ALOGPS
logP2.42ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)7.88ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity73.66 m³·mol⁻¹ChemAxon
Polarizability27.43 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H12O6
IUPAC name3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
InChI IdentifierInChI=1S/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2
InChI KeyWNHXBLZBOWXNQO-UHFFFAOYSA-N
Isomeric SMILESOC1=CC(O)=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O
Average Molecular Weight288.2522
Monoisotopic Molecular Weight288.063388116
Classification
Description Belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflavans
Direct ParentIsoflavanones
Alternative Parents
Substituents
  • Isoflavanone
  • Isoflavanol
  • Hydroxyisoflavonoid
  • Chromone
  • 1-benzopyran
  • Chromane
  • Benzopyran
  • Resorcinol
  • Aryl ketone
  • Aryl alkyl ketone
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.50%; H 4.20%; O 33.30%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data[base] lmax 323 () (MeOH-NaOH) (Berdy)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDalbergioidin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-0790000000-b368e253f1ebeabc9d95Spectrum
Predicted GC-MSDalbergioidin, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ik9-1380090000-435e7e78b3b70148d67dSpectrum
Predicted GC-MSDalbergioidin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDalbergioidin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 20V, positivesplash10-00di-0190000000-6f69322214b93c00949e2020-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-IT 20V, positivesplash10-00di-0490000000-4ad31323c1504944b5232020-07-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0390000000-4bcb72c70ca10659e6912016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fki-0960000000-d1228946eee135744f2b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fe0-3910000000-4d6b70de0822b22622fa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-a8de2f8bdfe27daa88602016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0690000000-cdaa65bd8cbed99bd20a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-6920000000-2e14fd8ae9acff92ba182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0190000000-35a8a6348f0cdb87e3ae2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0290000000-849d9f0aafc4b5f5b9e32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gbc-1390000000-0b7c60e56622b26d49452021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0290000000-4d6c1aa111e130569b372021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0940000000-46f3502a8e6e81b2d42a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xr-6920000000-0fd466c210a7c0c359d42021-09-22View Spectrum
NMRNot Available
ChemSpider ID158294
ChEMBL IDNot Available
KEGG Compound IDC10415
Pubchem Compound ID181994
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32707
CRC / DFC (Dictionary of Food Compounds) IDFMC58-N:FMC58-N
EAFUS IDNot Available
Dr. Duke IDDALBERGIOIDIN|DALBERGIODIN|DL-DALBERGIODIN
BIGG IDNot Available
KNApSAcK IDC00002520
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
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
fungicide24127 A substance used to destroy fungal pests.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
phytoalexin26115 A toxin made by a plant that acts against an organism attacking it.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.