Showing Compound Card for L-Histidinol (CDB004958)

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Record Information
Version1.0
Created at2020-04-17 18:54:33 UTC
Updated at2020-11-18 16:39:06 UTC
CannabisDB IDCDB004958
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameL-Histidinol
DescriptionL-Histidinol, also known as HSO or histidol, 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-Histidinol is a very strong basic compound (based on its pKa). L-Histidinol exists in all living species, ranging from bacteria to humans. Outside of the human body, L-Histidinol has been detected, but not quantified in, several different foods, such as salmonberries, spinachs, yautia, nopals, and corn salad. This could make L-histidinol a potential biomarker for the consumption of these foods. An amino alcohol that is propanol substituted by 1H-imidazol-4-yl group at position 3 and an amino group at position 2 (the 2S stereoisomer). L-Histidinol is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-[(S)-2-Amino-3-hydroxypropyl]imidazoleChEBI
(S)-beta-amino-1H-Imidazole-4-propanolHMDB
HistidinolHMDB, MeSH
HSOHMDB
Imidazole C-4(5) deriv. 4HMDB
HistidolMeSH, HMDB
(2S)-2-Amino-3-(1H-imidazol-4-yl)propan-1-olHMDB
(S)-HistidinolHMDB
(betaS)-beta-Amino-1H-imidazole-5-propanolHMDB
(βS)-β-Amino-1H-imidazole-5-propanolHMDB
L-HistidinolHMDB
beta-Amino-1H-imidazole-5-propanolHMDB
β-Amino-1H-imidazole-5-propanolHMDB
Chemical FormulaC6H11N3O
Average Molecular Weight141.17
Monoisotopic Molecular Weight141.0902
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)propan-1-ol
Traditional NameHSO
CAS Registry Number4836-52-6
SMILES
N[C@H](CO)CC1=CNC=N1
InChI Identifier
InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
InChI KeyZQISRDCJNBUVMM-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
  • 1,2-aminoalcohol
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Primary aliphatic amine
  • Alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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-1.1ALOGPS
logP-1.7ChemAxon
logS0ALOGPS
pKa (Strongest Acidic)13.45ChemAxon
pKa (Strongest Basic)9.41ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area74.93 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.19 m³·mol⁻¹ChemAxon
Polarizability14.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSL-Histidinol, 3 TMS, GC-MS Spectrumsplash10-0udi-1970000000-5f8fce52ae008e9577d3Spectrum
GC-MSL-Histidinol, 3 TMS, GC-MS Spectrumsplash10-0udi-1960000000-2bd5915e1e2204265b30Spectrum
GC-MSL-Histidinol, non-derivatized, GC-MS Spectrumsplash10-0udi-0960000000-04ea4478dfe81318bf5cSpectrum
GC-MSL-Histidinol, 3 TMS, GC-MS Spectrumsplash10-0fk9-9540000000-9d5008be3cb2086af6f4Spectrum
GC-MSL-Histidinol, non-derivatized, GC-MS Spectrumsplash10-0udi-1970000000-5f8fce52ae008e9577d3Spectrum
GC-MSL-Histidinol, non-derivatized, GC-MS Spectrumsplash10-0udi-1960000000-2bd5915e1e2204265b30Spectrum
GC-MSL-Histidinol, non-derivatized, GC-MS Spectrumsplash10-0udi-0960000000-04ea4478dfe81318bf5cSpectrum
GC-MSL-Histidinol, non-derivatized, GC-MS Spectrumsplash10-0fk9-9540000000-9d5008be3cb2086af6f4Spectrum
Predicted GC-MSL-Histidinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-5900000000-b7271e5101b1cf971b24Spectrum
Predicted GC-MSL-Histidinol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03e9-9800000000-eb7ec98ac413a4a5067dSpectrum
Predicted GC-MSL-Histidinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-006x-1900000000-c360dc1772243d0c7cca2012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-001i-9000000000-eba5a77ea4a62d8375f82012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-001i-9000000000-009922321d7904037f802012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-0006-0900000000-3a563827d1023d4dadd72012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-00e9-7900000000-4baa9781af4596ef1a492012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-001i-9000000000-98f4a65357b52f544e0c2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-001i-9000000000-5921f5ed9c6159fbe48e2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-001i-9000000000-a7a82388a3feef7663622012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positivesplash10-0089-8900000000-b7fa72e4e20dbc5d79d22012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-0900000000-3a563827d1023d4dadd72017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00e9-7900000000-4baa9781af4596ef1a492017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000000000-98f4a65357b52f544e0c2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000000000-5921f5ed9c6159fbe48e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000000000-128590ab44ecade57be82017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0089-8900000000-b7fa72e4e20dbc5d79d22017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-407552f60d560106c1a32021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-fdf0dfe513943a57b5ff2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-052u-0900000000-c9d458943690ec68d5cc2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-bb10166bbd4c200cca412021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0900000000-e19200b81166dd2ceb6c2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abc-3900000000-8073bbe0237addc54c812016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5a-9300000000-a833e6da71592c915e872016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-f2eb428fd58c551e9f842016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0596-9800000000-7dcca6b55761d69a3dc22016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-9100000000-4649be9a2b45a85f4de12016-09-12View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, D2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, D2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0003431
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023173
KNApSAcK IDC00007479
Chemspider ID144886
KEGG Compound IDC00860
BioCyc IDHISTIDINOL
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID3267
PubChem Compound165271
PDB IDNot Available
ChEBI ID16255
References
General ReferencesNot Available