Showing metabocard for keratan sulfate I (BMDB0096237)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:03:27 UTC
Update Date2020-04-22 18:56:55 UTC
BMDB IDBMDB0096237
Secondary Accession Numbers
  • BMDB96237
Metabolite Identification
Common Namekeratan sulfate I
Descriptionkeratan sulfate I belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. keratan sulfate I is an extremely strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
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
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
logP2.41ALOGPS
logP1.28ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.08 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity77.33 m³·mol⁻¹ChemAxon
Polarizability30.8 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0062483
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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available