Record Information
Version1.0
Creation date2010-04-08 22:11:53 UTC
Update date2019-11-26 03:11:43 UTC
Primary IDFDB015507
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLuteone
DescriptionConstituent of Lupinus subspecies Luteone is found in many foods, some of which are common bean, white lupine, pulses, and lima bean.
CAS Number41743-56-0
Structure
Thumb
Synonyms
SynonymSource
3-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-oneChEBI
3-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CIdb_source
Luteonebiospider
Luteone (isoflavone)biospider
Luteone?db_source
Ruizgeninbiospider
Predicted PropertiesNot Available
Chemical FormulaC20H18O6
IUPAC name
InChI IdentifierInChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3
InChI KeyMMPVAPMCVABQPS-UHFFFAOYSA-N
Isomeric SMILESCC(C)=CCC1=C(O)C2=C(OC=C(C2=O)C2=C(O)C=C(O)C=C2)C=C1O
Average Molecular Weight354.3533
Monoisotopic Molecular Weight354.110338308
Classification
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.79%; H 5.12%; O 27.09%DFC
Melting PointMp 225-227°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data337 () (MeOH-NaOH) (Berdy)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSLuteone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004l-2019000000-e7c452eda2f10db25c9cSpectrum
Predicted GC-MSLuteone, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-1000039000-76d13aaed8969b7e1f29Spectrum
Predicted GC-MSLuteone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0019000000-cb91f2e2808608ed708b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mk-3159000000-a8c6a86cb19263f221042016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9784000000-01cb188e86ce2e0005212016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-9551472e266098511e472016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0339000000-a6058217e23e60cb0aea2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-6911000000-38814121556ba6c764d52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-b3503695056246b53ddc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0019000000-09ce16917cfa9da615602021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-2792000000-ec230273cd7094fcda332021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-0e40d1dc69d66b6011272021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-f95cd7f394c37bd651112021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-009t-0190000000-062259ae8fdd318edbaf2021-09-24View Spectrum
NMRNot Available
ChemSpider ID4445109
ChEMBL IDCHEMBL549617
KEGG Compound IDC10498
Pubchem Compound ID5281797
Pubchem Substance IDNot Available
ChEBI ID27917
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36595
CRC / DFC (Dictionary of Food Compounds) IDKCW78-A:KCW78-A
EAFUS IDNot Available
Dr. Duke IDLUTEONE
BIGG IDNot Available
KNApSAcK IDC00002545
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
anti feedantDUKE
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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).