Record Information
Version1.0
Creation date2010-04-08 22:04:25 UTC
Update date2015-07-20 21:30:23 UTC
Primary IDFDB000078
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLuteolinidin
DescriptionLuteolinidin is a chemical compound belonging to the 3-deoxyanthocyanidins and that can be found in Sorghum bicolor.
CAS Number1154-78-5
Structure
Thumb
Synonyms
SynonymSource
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium(1+), 9CIdb_source
5,7,3',4'-Tetrahydroxyflavyliumdb_source
Luteolidindb_source
Predicted Properties
PropertyValueSource
Water Solubility0.043 g/LALOGPS
logP2.5ALOGPS
logP3.33ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)6.58ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area94.06 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity82.13 m³·mol⁻¹ChemAxon
Polarizability27.28 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H11O5
IUPAC name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium
InChI IdentifierInChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19)/p+1
InChI KeyInChIKey=GDNIGMNXEKGFIP-UHFFFAOYSA-O
Isomeric SMILESOC1=CC2=C(C=CC(=[O+]2)C2=CC=C(O)C(O)=C2)C(O)=C1
Average Molecular Weight271
Monoisotopic Molecular Weight271
Classification
DescriptionThis compound belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassHydroxyflavonoids
Direct Parent7-hydroxyflavonoids
Alternative Parents
Substituents
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Anthocyanidin
  • 1-benzopyran
  • Benzopyran
  • Resorcinol
  • 1,2-diphenol
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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 DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ec-0890000000-39a215c2e421ac366d6bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-007c-3130940000-2337039991f5aedf3f5bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-4ca843fa557b4e5602f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0090000000-0d4dc591b81def0597aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pxr-1590000000-529391b3d7461665724aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-cc14a178d02a4cd44172View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-d8ab9373bf4d9f8f1f1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-3390000000-9939bf4fbca150268bcaView in MoNA
ChemSpider ID390308
ChEMBL IDCHEMBL1275834
KEGG Compound IDC08652
Pubchem Compound ID441701
Pubchem Substance IDNot Available
ChEBI ID6584
Phenol-Explorer ID98
DrugBank IDNot Available
HMDB IDHMDB29249
CRC / DFC (Dictionary of Food Compounds) IDBFJ82-K:BFJ82-K
EAFUS IDNot Available
Dr. Duke IDLUTEOLINIDIN
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDLuteolinidin
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
pigment26130 An endogenous molecular entity that results in a colour of an organism as the consequence of the selective absorption of light.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).