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Showing Compound Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide] (FDB034580)

Record Information
Version1.0
Creation date2019-08-07 19:37:49 UTC
Update date2020-04-06 23:39:25 UTC
Primary IDFDB034580
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]
DescriptionLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], also known as luteolin 7-O-beta-D-diglucuronide, belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide] is an extremely weak basic (essentially neutral) compound (based on its pKa). Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide] exists in all living organisms, ranging from bacteria to humans.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Luteolin 7-O-beta-D-diglucuronideChEBI
Luteolin-7-O-[beta-glucuronosyl-(1->2)-beta-glucuronide]ChEBI
Luteolin 7-O-b-D-diglucuronideGenerator
Luteolin 7-O-β-D-diglucuronideGenerator
Luteolin-7-O-[b-glucuronosyl-(1->2)-b-glucuronide]Generator
Luteolin-7-O-[β-glucuronosyl-(1->2)-β-glucuronide]Generator
Luteolin 7-O-[b-D-glucuronosyl-(1->2)-b-D-glucuronide]Generator
Luteolin 7-O-[β-D-glucuronosyl-(1->2)-β-D-glucuronide]Generator
Luteolin-7-O-[b-D-glucuronosyl-(1->2)-b-D-glucuronide]HMDB
Luteolin-7-O-[β-D-glucuronosyl-(1->2)-β-D-glucuronide]HMDB
Predicted Properties
PropertyValueSource
Water Solubility4.35 g/LALOGPS
logP0.93ALOGPS
logP-1ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)2.6ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area299.66 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity139.19 m³·mol⁻¹ChemAxon
Polarizability59.29 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC27H26O18
IUPAC name(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6S)-6-carboxy-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI IdentifierInChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1
InChI KeyPBBVWJQPAZYQDB-DBFWEQBMSA-N
Isomeric SMILESO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=O
Average Molecular Weight638.4845
Monoisotopic Molecular Weight638.111914028
Classification
Description Belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzonitriles
Direct ParentBenzonitriles
Alternative Parents
Substituents
  • Benzonitrile
  • M-xylene
  • Xylene
  • Styrene
  • Aniline or substituted anilines
  • Aminopyrimidine
  • Hydropyrimidine
  • Pyrimidine
  • Imidolactam
  • Heteroaromatic compound
  • Azacycle
  • Secondary amine
  • Nitrile
  • Carbonitrile
  • Organoheterocyclic compound
  • Amine
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fk9-3230092000-ea586362caa9811d734aSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_1_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_1_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_1_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_1_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_2_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_2_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_2_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_2_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_2_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_2_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_2_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_2_13, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLuteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide], TMS_2_14, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-007a-0190708000-3d49ae4f96ee951e9a472017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0190300000-58045aa21bff6be8fde82017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0590100000-3a3f84a9e4792f8e9f1a2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-2683988000-404d4bc0c3bffae7c4912017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2691521000-3e459376349ced77a4142017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000m-3890210000-d1d3d2eefee06ac61d1e2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090004000-80a4e61137f91cc1999a2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0090000000-ad6070afb384abda8f3b2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0090000000-ad6070afb384abda8f3b2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090006000-82b8470e9ac8715f73b42021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0020-0090000000-c3ca49aca7adc52662ac2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0020-0090000000-68306dd5c050e9a6b46b2021-10-12View 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 IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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
FoodReference
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