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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 20:38:23 UTC
Update Date2021-09-24 20:38:23 UTC
HMDB IDHMDB0304877
Secondary Accession NumbersNone
Metabolite Identification
Common NameVoxelotor
Description2-hydroxy-6-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)benzaldehyde belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. Based on a literature review very few articles have been published on 2-hydroxy-6-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)benzaldehyde.
Structure
Thumb
Synonyms
ValueSource
2-Hydroxy-6-((2-(1-isopropyl-1H-pyrazol-5-yl)-3-pyridinyl)methoxy)benzaldehydeMeSH
OxbrytaMeSH
Chemical FormulaC19H19N3O3
Average Molecular Weight337.379
Monoisotopic Molecular Weight337.142641484
IUPAC Name2-hydroxy-6-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)benzaldehyde
Traditional Name2-hydroxy-6-{[2-(2-isopropylpyrazol-3-yl)pyridin-3-yl]methoxy}benzaldehyde
CAS Registry NumberNot Available
SMILES
CC(C)N1N=CC=C1C1=C(COC2=CC=CC(O)=C2C=O)C=CC=N1
InChI Identifier
InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3
InChI KeyFWCVZAQENIZVMY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentHydroxybenzaldehydes
Alternative Parents
Substituents
  • Hydroxybenzaldehyde
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Pyridine
  • Benzenoid
  • Azole
  • Heteroaromatic compound
  • Pyrazole
  • Vinylogous acid
  • Ether
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.02ALOGPS
logP3.54ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)8.46ChemAxon
pKa (Strongest Basic)3.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.24 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity106.25 m³·mol⁻¹ChemAxon
Polarizability35.37 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+181.32632859911
AllCCS[M+H-H2O]+178.10532859911
AllCCS[M+Na]+185.16532859911
AllCCS[M+NH4]+184.30932859911
AllCCS[M-H]-183.56832859911
AllCCS[M+Na-2H]-183.24532859911
AllCCS[M+HCOO]-183.02832859911
DeepCCS[M+H]+179.47630932474
DeepCCS[M-H]-177.11830932474
DeepCCS[M-2H]-210.22630932474
DeepCCS[M+Na]+185.56930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Voxelotor 10V, Positive-QTOFsplash10-0f79-0779000000-28300b37c590db8862612021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Voxelotor 20V, Positive-QTOFsplash10-0pk9-0972000000-aef89ef9d09fcfc9a1202021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Voxelotor 40V, Positive-QTOFsplash10-0gw0-0920000000-486e70cbdc3a27be5c552021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Voxelotor 10V, Negative-QTOFsplash10-000i-0619000000-5ad69eeab82cdac290012021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Voxelotor 20V, Negative-QTOFsplash10-0a4r-1900000000-7b38771f2b88976d0b272021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Voxelotor 40V, Negative-QTOFsplash10-0006-3910000000-3fc6877c22c97efd773f2021-10-22Wishart LabView Spectrum
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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID37999268
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 IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available