Showing metabocard for chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 (BMDB0096235)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:03:25 UTC
Update Date2020-04-22 18:56:54 UTC
BMDB IDBMDB0096235
Secondary Accession Numbers
  • BMDB96235
Metabolite Identification
Common Namechondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3
Descriptionchondroitin sulfate E (GalNAc4,6diS-GlcA) proteoglycan belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. chondroitin sulfate E (GalNAc4,6diS-GlcA) proteoglycan is a strong basic compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Chondroitin sulfuric acid e (galnac4,6Dis-glca) proteoglycanGenerator
Chondroitin sulphate e (galnac4,6Dis-glca) proteoglycanGenerator
Chondroitin sulphuric acid e (galnac4,6Dis-glca) proteoglycanGenerator
Chemical FormulaC10H10ClN3
Average Molecular Weight207.66
Monoisotopic Molecular Weight207.056325
IUPAC Name1-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-amine
Traditional Name2-(4-chlorophenyl)-5-methylpyrazol-3-amine
CAS Registry NumberNot Available
SMILES
CC1=NN(C(N)=C1)C1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C10H10ClN3/c1-7-6-10(12)14(13-7)9-4-2-8(11)3-5-9/h2-6H,12H2,1H3
InChI KeyCLORQKXFDBKDCZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Azacycle
  • Organochloride
  • Organohalogen compound
  • Primary amine
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organonitrogen 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
logP2.63ALOGPS
logP2.05ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)4.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.84 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity57.77 m³·mol⁻¹ChemAxon
Polarizability21.62 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-0a4i-6960000000-418e10465532dc369f7dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0190000000-0121f29a5ed356cfd145View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0390000000-a86252a101b231a4f093View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052o-9400000000-66258c0f3baa41bdd9feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-421ae72be21d2f2e8656View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1090000000-4d12f646cda6090ec705View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9310000000-acdd7ae72253cb59dfeeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-6f69e840c42b4cc6f368View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0190000000-8be8475f82ed5cf7a6d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ikl-4900000000-6c96b7ac9907ae9b5cedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-42c1c8759d7f28ffef4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0190000000-331b40280ed3953279b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9300000000-6bc842e40619135823a9View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0062463
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB034838
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound170301
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available