Showing Compound Card for Histidinal (CDB005016)

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Record Information
Version1.0
Created at2020-04-17 19:00:43 UTC
Updated at2020-11-18 16:39:13 UTC
CannabisDB IDCDB005016
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameHistidinal
DescriptionL-histidinal, also known as histidinaldehyde, belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. L-histidinal is a very strong basic compound (based on its pKa). Histidinal is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
HistidinaldehydeChEBI
L-HistidinaldehydeChEBI
(AlphaS)-alpha-amino-1H-imidazole-5-propanalHMDB
(ΑS)-α-amino-1H-imidazole-5-propanalHMDB
L-HistidinalHMDB
alpha-Amino-1H-imidazole-5-propanalHMDB
Α-amino-1H-imidazole-5-propanalHMDB
HistidinalChEBI
Chemical FormulaC6H9N3O
Average Molecular Weight139.16
Monoisotopic Molecular Weight139.0746
IUPAC Name(2S)-2-amino-3-(1H-imidazol-4-yl)propanal
Traditional Name(2S)-2-amino-3-(1H-imidazol-4-yl)propanal
CAS Registry Number23784-15-8
SMILES
N[C@@H](CC1=CNC=N1)C=O
InChI Identifier
InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1
InChI KeyVYOIELONWKIZJS-YFKPBYRVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
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 FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.57 m³·mol⁻¹ChemAxon
Polarizability13.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHistidinal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHistidinal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-02d8252e9bbd4945fd4a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aou-9200000000-77f48162306a03566b342021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9000000000-67e0d75687c930de77d12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01vo-0900000000-daa31d27f26ef1068f092021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0234-7900000000-a1d3e37e4ea386c5bbf02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kai-9100000000-6a7a462e05f0a7b9a4572021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0012234
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028877
KNApSAcK IDC00007495
Chemspider ID134549
KEGG Compound IDC01929
BioCyc IDHISTIDINAL
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound152657
PDB IDNot Available
ChEBI ID27676
References
General ReferencesNot Available