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Record Information
Version3.6
Creation Date2013-06-12 17:33:07 UTC
Update Date2016-02-11 08:08:02 UTC
HMDB IDHMDB60544
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-Hydroxyetodolac
Description7-Hydroxyetodolac is a metabolite of Etodolac. Phase I metabolites of Etodolac are 6-hydroxy etodolac (6-OH-ET), 7-hydroxy etodolac (7-OH-ET) and 8-(1'-hydroxyethyl) etodolac (8-OH-ET). (PMID: 10961329 )
Structure
Thumb
SynonymsNot Available
Chemical FormulaC17H21NO4
Average Molecular Weight303.3529
Monoisotopic Molecular Weight303.147058165
IUPAC Name2-{1,8-diethyl-7-hydroxy-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid
Traditional Name{1,8-diethyl-7-hydroxy-3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid
CAS Registry NumberNot Available
SMILES
CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1O
InChI Identifier
InChI=1/C17H21NO4/c1-3-10-13(19)6-5-11-12-7-8-22-17(4-2,9-14(20)21)16(12)18-15(10)11/h5-6,18-19H,3-4,7-9H2,1-2H3,(H,20,21)
InChI KeyInChIKey=LOALFJPXZIHKNH-UHFFFAOYNA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
  • Membrane (predicted from logP)
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
Water Solubility0.18 mg/mLALOGPS
logP2.69ALOGPS
logP3.14ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.45ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area82.55 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity83.14 m3·mol-1ChemAxon
Polarizability32.91 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00149
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB60544
Metagene LinkHMDB60544
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available