Showing Compound Card for N5-Acetylornithine (CDB005077)

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Record Information
Version1.0
Created at2020-04-17 19:07:01 UTC
Updated at2020-11-18 16:39:17 UTC
CannabisDB IDCDB005077
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameN5-Acetylornithine
DescriptionN5-Acetylornithine, also known as N(delta)-acetylornithine, belongs to the class of organic compounds known as N-acyl-L-alpha-amino acids. These are N-acylated alpha-amino acids which have the L-configuration of the alpha-carbon atom. N5-Acetylornithine is a very strong basic compound (based on its pKa). N5-Acetylornithine is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N(delta)-AcetylornithineChEBI
N(Δ)-acetylornithineGenerator
N(delta)-Acetylornithine, (DL)-isomerHMDB
N-AcetylornithineHMDB
delta-N-AcetylornithineHMDB
(2S)-2-Acetamido-5-aminopentanoic acidHMDB
(2S)-2-Amino-5-acetamidopentanoic acidHMDB
(2S)-5-Amino-2-acetamidopentanoic acidHMDB
N(delta)-Acetyl-L-ornithineHMDB
N(Δ)-acetyl-L-ornithineHMDB
N-Acetyl-L-ornithineHMDB
N-delta-AcetylornithineHMDB
N-Δ-acetylornithineHMDB
N5-Acetyl-L-ornithineHMDB
Ndelta-acetyl-L-ornithineHMDB
Ndelta-acetylornithineHMDB
Nδ-acetyl-L-ornithineHMDB
Nδ-acetylornithineHMDB
delta-Acetyl-L-ornithineHMDB
Omega-N-acetylornithineHMDB
Δ-acetyl-L-ornithineHMDB
Ω-N-acetylornithineHMDB
N5-AcetylornithineHMDB
Chemical FormulaC7H14N2O3
Average Molecular Weight174.2
Monoisotopic Molecular Weight174.1004
IUPAC Name(2S)-2-amino-5-acetamidopentanoic acid
Traditional NameN(delta)-acetylornithine
CAS Registry Number2185-16-2
SMILES
CC(=O)NCCC[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChI KeySRXKAYJJGAAOBP-LURJTMIESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Fatty acid
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

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
logP-2.8ALOGPS
logP-3.6ChemAxon
logS-0.65ALOGPS
pKa (Strongest Acidic)2.35ChemAxon
pKa (Strongest Basic)9.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.65 m³·mol⁻¹ChemAxon
Polarizability18.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN5-Acetylornithine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSN5-Acetylornithine, 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, Negativesplash10-001i-0900000000-0c16f03d7777510bd4082021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053r-6900000000-3940636d44682a9a767b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-37685caeb6abe5e468152021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2900000000-e6e464752862ef55270b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9300000000-634d2088031c66e29fec2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-6af75747a42ba65860f42021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Cannabis CultivarStatusValueReferenceDetails
Alien DawgDetected and Quantified0.022 mg/g dry wt
    • David S. Wishart,...
 details
Sensi StarDetected and Quantified0.012 mg/g dry wt
    • David S. Wishart,...
 details
Tangerine DreamDetected and Quantified0.012 mg/g dry wt
    • David S. Wishart,...
 details
HMDB IDHMDB0240589
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB112403
KNApSAcK IDNot Available
Chemspider ID167777
KEGG Compound IDNot Available
BioCyc IDCPD-13644
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound193343
PDB IDNot Available
ChEBI ID44673
References
General ReferencesNot Available