Showing metabocard for 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid (BMDB0096260)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:03:50 UTC
Update Date2020-04-22 18:57:01 UTC
BMDB IDBMDB0096260
Secondary Accession Numbers
  • BMDB96260
Metabolite Identification
Common Name3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid
Description3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,4,5-Trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylateGenerator
Chemical FormulaC21H24O11
Average Molecular Weight452.412
Monoisotopic Molecular Weight452.131861593
IUPAC Name3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxochromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1=C(C=C2C=CC(=O)OC2=C1)C1OC1C(C)(C)OC1OC(C(O)C(O)C1O)C(O)=O
InChI Identifier
InChI=1S/C21H24O11/c1-21(2,32-20-15(25)13(23)14(24)17(31-20)19(26)27)18-16(30-18)9-6-8-4-5-12(22)29-10(8)7-11(9)28-3/h4-7,13-18,20,23-25H,1-3H3,(H,26,27)
InChI KeyUNDLLXUOCRCTFC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glucuronides
Alternative Parents
Substituents
  • 1-o-glucuronide
  • O-glucuronide
  • Glycosyl compound
  • O-glycosyl compound
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Beta-hydroxy acid
  • Pyranone
  • Oxane
  • Benzenoid
  • Monosaccharide
  • Hydroxy acid
  • Pyran
  • Heteroaromatic compound
  • Lactone
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Ether
  • Oxirane
  • Dialkyl ether
  • Polyol
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.56ALOGPS
logP0.006ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.25ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area164.51 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity104.58 m³·mol⁻¹ChemAxon
Polarizability43.69 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9426600000-0ccc656c896f4c768897View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fbi-0190800000-1b730ce3500f22e4110bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1290100000-f46dda5a5f92d5925c53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-7590000000-c584928eb1fb88362c23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zi0-2370900000-8faba53ba8cf13ae79f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-2390200000-daeee69219acaa800781View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-4390000000-0e914f8b15ed3aad0bc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-cdf8e774c72e62c3f535View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zi0-2264900000-7593658c0bb49a16c7e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-8726900000-8c3720e0422a4440384bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-0030900000-692e8ac495a449611a71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a70-3490100000-7959a82cc65e6830f14cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-3920000000-1b3550fcb9502a8baa54View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0130523
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB089336
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound134159984
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available