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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 02:09:53 UTC
Update Date2021-09-14 14:59:01 UTC
HMDB IDHMDB0062483
Secondary Accession Numbers
  • HMDB62483
Metabolite Identification
Common Namekeratan sulfate I
Descriptionkeratan sulfate I, also known as Keratan sulfuric acid I or 4-(3-Butoxy-4-methoxybenzyl)-2-imidazolidinone, is classified as a member of the Anisoles. Anisoles are organic compounds containing a methoxybenzene or a derivative thereof. keratan sulfate I is considered to be practically insoluble (in water) and relatively neutral
Structure
Data?1563866318
Synonyms
ValueSource
Keratan sulfuric acid IGenerator
Keratan sulphate IGenerator
Keratan sulphuric acid IGenerator
4-(3-Butoxy-4-methoxybenzyl)-2-imidazolidinoneHMDB
Chemical FormulaC15H22N2O3
Average Molecular Weight278.352
Monoisotopic Molecular Weight278.163042576
IUPAC Name5-[(3-butoxy-4-methoxyphenyl)methyl]-4,5-dihydro-1H-imidazol-2-ol
Traditional Name4-[(3-butoxy-4-methoxyphenyl)methyl]-4,5-dihydro-3H-imidazol-2-ol
CAS Registry NumberNot Available
SMILES
CCCCOC1=C(OC)C=CC(CC2CN=C(O)N2)=C1
InChI Identifier
InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)
InChI KeyPDMUULPVBYQBBK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Imidazolidinone
  • Imidazolidine
  • Urea
  • Carbonic acid derivative
  • Ether
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.29 g/lALOGPS
LogP1.94ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB034840
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5087
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available