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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2020-11-01 18:42:47 UTC
Update Date2020-11-09 23:31:33 UTC
HMDB IDHMDB0240737
Secondary Accession NumbersNone
Metabolite Identification
Common NameHydroxymatairesinol glucuronide 1
Description3,4,5-trihydroxy-6-[4-({4-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-methoxyphenoxy]oxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
3,4,5-Trihydroxy-6-[4-({4-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-methoxyphenoxy]oxane-2-carboxylateGenerator
Chemical FormulaC26H30O13
Average Molecular Weight550.513
Monoisotopic Molecular Weight550.168641026
IUPAC Name3,4,5-trihydroxy-6-[4-({4-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-methoxyphenoxy]oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-[4-({4-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-methoxyphenoxy]oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC=C1O)C(O)C1COC(=O)C1CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(OC)=C1
InChI Identifier
InChI=1S/C26H30O13/c1-35-17-9-12(4-5-15(17)27)19(28)14-10-37-25(34)13(14)7-11-3-6-16(18(8-11)36-2)38-26-22(31)20(29)21(30)23(39-26)24(32)33/h3-6,8-9,13-14,19-23,26-31H,7,10H2,1-2H3,(H,32,33)
InChI KeyGUJNNQFVFGFZPK-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not 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
logP0.74ALOGPS
logP0.15ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)3.14ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area201.67 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity129.06 m³·mol⁻¹ChemAxon
Polarizability52.18 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Not Available
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available