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Showing Compound N-acetyl-L-ornithine (FDB031020)

Record Information
Version1.0
Creation date2015-05-07 20:49:17 UTC
Update date2019-11-26 03:22:04 UTC
Primary IDFDB031020
Secondary Accession Numbers
  • FDB023152
Chemical Information
FooDB NameN-acetyl-L-ornithine
DescriptionN-acetylornithine, also known as n(delta)-acetylornithine, (dl)-isomer, is a member of the class of compounds known as N-acyl-l-alpha-amino acids. N-acyl-l-alpha-amino acids are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. N-acetylornithine is soluble (in water) and a weakly acidic compound (based on its pKa). N-acetylornithine can be found in a number of food items such as common hazelnut, common verbena, welsh onion, and chicory roots, which makes N-acetylornithine a potential biomarker for the consumption of these food products. N-acetylornithine can be found primarily in blood, saliva, and urine, as well as in human prostate tissue. N-acetylornithine exists in all eukaryotes, ranging from yeast to humans.
CAS Number6205-08-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
N-AcetylornithineChEBI
N2-Acetyl-L-ornithineChEBI
(2S)-2-acetamido-5-AminopentanoateHMDB
(2S)-2-acetamido-5-Aminopentanoic acidHMDB
Acetyl-ornithineHMDB
AORHMDB
N(2)-Acetyl-L-ornithineHMDB
(2S)-5-Amino-2-acetamidopentanoic acidHMDB
N(alpha)-Acetyl-L-ornithineHMDB
N(alpha)-AcetylornithineHMDB
N(α)-Acetyl-L-ornithineHMDB
N(α)-AcetylornithineHMDB
N-Acetyl-L-ornithineHMDB
Nalpha-Acetyl-L-ornithineHMDB
Nalpha-AcetylornithineHMDB
Nα-Acetyl-L-ornithineHMDB
Nα-AcetylornithineHMDB
N2-AcetylornithineHMDB
N-alpha-AcetylornithineHMDB
N-α-AcetylornithineHMDB
Predicted Properties
PropertyValueSource
Water Solubility37.8 g/LALOGPS
logP-2.7ALOGPS
logP-3.6ChemAxon
logS-0.66ALOGPS
pKa (Strongest Acidic)3.82ChemAxon
pKa (Strongest Basic)9.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.65 m³·mol⁻¹ChemAxon
Polarizability17.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H14N2O3
IUPAC name(2S)-5-amino-2-acetamidopentanoic acid
InChI IdentifierInChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChI KeyJRLGPAXAGHMNOL-LURJTMIESA-N
Isomeric SMILESCC(=O)N[C@@H](CCCN)C(O)=O
Average Molecular Weight174.1977
Monoisotopic Molecular Weight174.100442324
Classification
Description 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-L-alpha-amino acids
Alternative Parents
Substituents
  • N-acyl-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
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSN-Acetylornithine, 4 TMS, GC-MS Spectrumsplash10-0fk9-1930000000-28d5f476677a51e2f8ecSpectrum
GC-MSN-Acetylornithine, 3 TMS, GC-MS Spectrumsplash10-00di-2900000000-092b404eaa0526439b15Spectrum
GC-MSN-Acetylornithine, non-derivatized, GC-MS Spectrumsplash10-0fk9-0930000000-6914c12040164b5148b0Spectrum
GC-MSN-Acetylornithine, non-derivatized, GC-MS Spectrumsplash10-00di-0910000000-25d42f7fce94b1cb4b5cSpectrum
GC-MSN-Acetylornithine, non-derivatized, GC-MS Spectrumsplash10-0fk9-1920000000-e1b66d25c11eafd0e0a9Spectrum
GC-MSN-Acetylornithine, non-derivatized, GC-MS Spectrumsplash10-00di-1900000000-0f0883367079e716da18Spectrum
GC-MSN-Acetylornithine, non-derivatized, GC-MS Spectrumsplash10-0fk9-1930000000-28d5f476677a51e2f8ecSpectrum
GC-MSN-Acetylornithine, non-derivatized, GC-MS Spectrumsplash10-00di-2900000000-092b404eaa0526439b15Spectrum
Predicted GC-MSN-Acetylornithine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001l-9100000000-429f70cb44411bb90989Spectrum
Predicted GC-MSN-Acetylornithine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fkc-9410000000-cee666cdbec55f97a0a0Spectrum
Predicted GC-MSN-Acetylornithine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSN-Acetylornithine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-0900000000-52f0d0fb8a9a849e95d62017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-0900000000-d83ff24b1fd0244f8e2e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-2900000000-e708e107e9183bfe0f762017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-053r-9400000000-afb6a5b65f59f01dc7612017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4l-9000000000-4763dc8edae338a7f3362017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-001i-0900000000-d157410f17955c8e02562017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-0900000000-52b9626c047fdc01fe7b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-014i-1900000000-c92081162e58f54cd2ec2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-9200000000-476b94e0eacd5c51da0d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-9000000000-e57c224e36a05f66f1b92017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-9000000000-44d1c5e14f69e175989a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-IT , positivesplash10-03fr-0900000000-5fe61be67a41d8d0facc2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-01b9-4900000000-624c1afbfd5d3b3b76cb2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-01b9-4900000000-624c1afbfd5d3b3b76cb2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-310a7f3b3d4c1bf3af0b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-d0f88533afec85ff5c622021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-05r0-0900000000-f280065b578a1aa651492021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-01b9-8900000000-cf2ff97fd954fbc2ad672021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9000000000-ff059f4dd36bc1002fbf2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-1900000000-28d5e48c6fc3a56a49372015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06tr-4900000000-8aa79d29a3d89249bf782015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01vx-9200000000-2f866830ef23136853fc2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-9b37a30ee623b4f18e802015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0c30-4900000000-019d18f26e04ab2b397a2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9100000000-b133fb2ce9e1a5eef7822015-09-15View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference