histidinal (PAMDB110047)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110047
Identification
Name: histidinal
Description:An organic cation that is the conjugate acid of L-histidinal, arising from protonation of the amino group; major species at pH 7.3.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • L-histidinal
Chemical Formula: C6H10N3O
Average Molecular Weight: 140.16
Monoisotopic Molecular Weight: 140.0823869587
InChI Key: VYOIELONWKIZJS-YFKPBYRVSA-O
InChI: InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1/t5-/m0/s1
CAS number: 23784-15-8
IUPAC Name:(2S)-1-(1H-imidazol-4-yl)-3-oxopropan-2-aminium
Traditional IUPAC Name: 2-amino-3-(1H-imidazol-4-yl)propanal
SMILES:C1(NC=NC=1CC([CH]=O)[N+])
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic nitrogen compounds
Sub ClassOrganonitrogen compounds
Direct Parent Aralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Azacycle
  • Organic oxide
  • Aldehyde
  • Primary amine
  • Organooxygen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular Framework Aromatic heteromonocyclic compounds
External Descriptors Not Available
Physical Properties
State: Solid
Charge:+1
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility74.0 mg/mLALOGPS
logP-0.95ALOGPS
logP-1.2ChemAxon
logS-0.27ALOGPS
pKa (Strongest Acidic)13.09ChemAxon
pKa (Strongest Basic)7.51ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area71.77 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.57 m3·mol-1ChemAxon
Polarizability13.97 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
  • superpathway of histidine, purine, and pyrimidine biosynthesisPRPP-PWY
  • L-histidine biosynthesisHISTSYN-PWY
    Spectra
    Spectra:
    Spectrum TypeDescriptionSplash Key
    Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    ChEBI64802
    HMDBHMDB12234
    KEGGC01929
    PubChem25244065