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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-12 19:18:46 UTC
Update Date2021-09-14 15:46:13 UTC
HMDB IDHMDB0003357
Secondary Accession Numbers
  • HMDB0006489
  • HMDB03357
  • HMDB06489
Metabolite Identification
Common NameN2-Acetylornithine
DescriptionN2-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. N2-Acetylornithine exists in all living species, ranging from bacteria to plants to humans. N2-Acetylornithine is found, on average, in the highest concentration within a few different foods, such as wheats (Triticum), nanking cherries (Prunus tomentosa), and red raspberries (Rubus idaeus) and in a lower concentration in red bell peppers (Capsicum annuum), dills (Anethum graveolens), and carrots (Daucus carota ssp. sativus). N2-Acetylornithine has also been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), pears (Pyrus communis), black chokeberries (Photinia melanocarpa), macadamia nuts (Macadamia), and garland chrysanthemums (Chrysanthemum coronarium). This could make N2-acetylornithine a potential biomarker for the consumption of these foods. N2-Acetylornithine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on N2-Acetylornithine.
Structure
Data?1582752272
Synonyms
ValueSource
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
Chemical FormulaC7H14N2O3
Average Molecular Weight174.1977
Monoisotopic Molecular Weight174.100442324
IUPAC Name(2S)-5-amino-2-acetamidopentanoic acid
Traditional NameN(2)-acetyl-L-ornithine
CAS Registry Number6205-08-9
SMILES
CC(=O)N[C@@H](CCCN)C(O)=O
InChI Identifier
InChI=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
Chemical Taxonomy
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

Adverse health effect

Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.896Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+MetCCS_train_pos136.94930932474
[M+H]+Not Available136.936http://allccs.zhulab.cn/database/detail?ID=AllCCS00000501
Predicted Molecular Properties
PropertyValueSource
Water Solubility37.8 g/LALOGPS
logP10(-2.7) g/LALOGPS
logP10(-3.6) g/LChemAxon
logS10(-0.66) g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.0731661259
DarkChem[M-H]-139.56131661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N2-AcetylornithineCC(=O)N[C@@H](CCCN)C(O)=O2485.5Standard polar33892256
N2-AcetylornithineCC(=O)N[C@@H](CCCN)C(O)=O1684.2Standard non polar33892256
N2-AcetylornithineCC(=O)N[C@@H](CCCN)C(O)=O1656.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N2-Acetylornithine,1TMS,isomer #1CC(=O)N[C@@H](CCCN)C(=O)O[Si](C)(C)C1625.3Semi standard non polar33892256
N2-Acetylornithine,1TMS,isomer #2CC(=O)N[C@@H](CCCN[Si](C)(C)C)C(=O)O1746.6Semi standard non polar33892256
N2-Acetylornithine,1TMS,isomer #3CC(=O)N([C@@H](CCCN)C(=O)O)[Si](C)(C)C1623.2Semi standard non polar33892256
N2-Acetylornithine,2TMS,isomer #1CC(=O)N[C@@H](CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C1783.9Semi standard non polar33892256
N2-Acetylornithine,2TMS,isomer #1CC(=O)N[C@@H](CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C1830.6Standard non polar33892256
N2-Acetylornithine,2TMS,isomer #1CC(=O)N[C@@H](CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C2343.8Standard polar33892256
N2-Acetylornithine,2TMS,isomer #2CC(=O)N([C@@H](CCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C1648.7Semi standard non polar33892256
N2-Acetylornithine,2TMS,isomer #2CC(=O)N([C@@H](CCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C1758.9Standard non polar33892256
N2-Acetylornithine,2TMS,isomer #2CC(=O)N([C@@H](CCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C2525.7Standard polar33892256
N2-Acetylornithine,2TMS,isomer #3CC(=O)N([C@@H](CCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C1751.7Semi standard non polar33892256
N2-Acetylornithine,2TMS,isomer #3CC(=O)N([C@@H](CCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C1847.0Standard non polar33892256
N2-Acetylornithine,2TMS,isomer #3CC(=O)N([C@@H](CCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C2298.2Standard polar33892256
N2-Acetylornithine,2TMS,isomer #4CC(=O)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1963.4Semi standard non polar33892256
N2-Acetylornithine,2TMS,isomer #4CC(=O)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1899.5Standard non polar33892256
N2-Acetylornithine,2TMS,isomer #4CC(=O)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O2667.6Standard polar33892256
N2-Acetylornithine,3TMS,isomer #1CC(=O)N([C@@H](CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1776.1Semi standard non polar33892256
N2-Acetylornithine,3TMS,isomer #1CC(=O)N([C@@H](CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1908.3Standard non polar33892256
N2-Acetylornithine,3TMS,isomer #1CC(=O)N([C@@H](CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1998.9Standard polar33892256
N2-Acetylornithine,3TMS,isomer #2CC(=O)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2009.1Semi standard non polar33892256
N2-Acetylornithine,3TMS,isomer #2CC(=O)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1936.4Standard non polar33892256
N2-Acetylornithine,3TMS,isomer #2CC(=O)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2201.8Standard polar33892256
N2-Acetylornithine,3TMS,isomer #3CC(=O)N([C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C1939.3Semi standard non polar33892256
N2-Acetylornithine,3TMS,isomer #3CC(=O)N([C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C1957.4Standard non polar33892256
N2-Acetylornithine,3TMS,isomer #3CC(=O)N([C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2214.5Standard polar33892256
N2-Acetylornithine,4TMS,isomer #1CC(=O)N([C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1972.7Semi standard non polar33892256
N2-Acetylornithine,4TMS,isomer #1CC(=O)N([C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1995.5Standard non polar33892256
N2-Acetylornithine,4TMS,isomer #1CC(=O)N([C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1961.9Standard polar33892256
N2-Acetylornithine,1TBDMS,isomer #1CC(=O)N[C@@H](CCCN)C(=O)O[Si](C)(C)C(C)(C)C1878.4Semi standard non polar33892256
N2-Acetylornithine,1TBDMS,isomer #2CC(=O)N[C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O2001.4Semi standard non polar33892256
N2-Acetylornithine,1TBDMS,isomer #3CC(=O)N([C@@H](CCCN)C(=O)O)[Si](C)(C)C(C)(C)C1867.6Semi standard non polar33892256
N2-Acetylornithine,2TBDMS,isomer #1CC(=O)N[C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2240.7Semi standard non polar33892256
N2-Acetylornithine,2TBDMS,isomer #1CC(=O)N[C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2201.4Standard non polar33892256
N2-Acetylornithine,2TBDMS,isomer #1CC(=O)N[C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2423.7Standard polar33892256
N2-Acetylornithine,2TBDMS,isomer #2CC(=O)N([C@@H](CCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2127.5Semi standard non polar33892256
N2-Acetylornithine,2TBDMS,isomer #2CC(=O)N([C@@H](CCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2168.8Standard non polar33892256
N2-Acetylornithine,2TBDMS,isomer #2CC(=O)N([C@@H](CCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2547.9Standard polar33892256
N2-Acetylornithine,2TBDMS,isomer #3CC(=O)N([C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2268.6Semi standard non polar33892256
N2-Acetylornithine,2TBDMS,isomer #3CC(=O)N([C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2209.3Standard non polar33892256
N2-Acetylornithine,2TBDMS,isomer #3CC(=O)N([C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2411.6Standard polar33892256
N2-Acetylornithine,2TBDMS,isomer #4CC(=O)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2401.1Semi standard non polar33892256
N2-Acetylornithine,2TBDMS,isomer #4CC(=O)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2254.2Standard non polar33892256
N2-Acetylornithine,2TBDMS,isomer #4CC(=O)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2628.8Standard polar33892256
N2-Acetylornithine,3TBDMS,isomer #1CC(=O)N([C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2470.3Semi standard non polar33892256
N2-Acetylornithine,3TBDMS,isomer #1CC(=O)N([C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2447.6Standard non polar33892256
N2-Acetylornithine,3TBDMS,isomer #1CC(=O)N([C@@H](CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2369.0Standard polar33892256
N2-Acetylornithine,3TBDMS,isomer #2CC(=O)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2650.3Semi standard non polar33892256
N2-Acetylornithine,3TBDMS,isomer #2CC(=O)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2499.2Standard non polar33892256
N2-Acetylornithine,3TBDMS,isomer #2CC(=O)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2455.8Standard polar33892256
N2-Acetylornithine,3TBDMS,isomer #3CC(=O)N([C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2627.2Semi standard non polar33892256
N2-Acetylornithine,3TBDMS,isomer #3CC(=O)N([C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2519.7Standard non polar33892256
N2-Acetylornithine,3TBDMS,isomer #3CC(=O)N([C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2479.7Standard polar33892256
N2-Acetylornithine,4TBDMS,isomer #1CC(=O)N([C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2837.1Semi standard non polar33892256
N2-Acetylornithine,4TBDMS,isomer #1CC(=O)N([C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2725.5Standard non polar33892256
N2-Acetylornithine,4TBDMS,isomer #1CC(=O)N([C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2419.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - N2-Acetylornithine GC-MS (4 TMS)splash10-0fk9-1930000000-28d5f476677a51e2f8ec2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N2-Acetylornithine GC-MS (3 TMS)splash10-00di-2900000000-092b404eaa0526439b152014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N2-Acetylornithine EI-B (Non-derivatized)splash10-0fk9-0930000000-6914c12040164b5148b02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N2-Acetylornithine EI-B (Non-derivatized)splash10-00di-0910000000-25d42f7fce94b1cb4b5c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N2-Acetylornithine GC-EI-TOF (Non-derivatized)splash10-0fk9-1920000000-e1b66d25c11eafd0e0a92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N2-Acetylornithine GC-EI-TOF (Non-derivatized)splash10-00di-1900000000-0f0883367079e716da182017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N2-Acetylornithine GC-MS (Non-derivatized)splash10-0fk9-1930000000-28d5f476677a51e2f8ec2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N2-Acetylornithine GC-MS (Non-derivatized)splash10-00di-2900000000-092b404eaa0526439b152017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N2-Acetylornithine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9100000000-429f70cb44411bb909892016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N2-Acetylornithine GC-MS (1 TMS) - 70eV, Positivesplash10-0fkc-9410000000-cee666cdbec55f97a0a02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N2-Acetylornithine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N2-Acetylornithine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , negative-QTOFsplash10-00di-0900000000-52f0d0fb8a9a849e95d62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , negative-QTOFsplash10-001i-0900000000-d83ff24b1fd0244f8e2e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , negative-QTOFsplash10-001i-2900000000-e708e107e9183bfe0f762017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , negative-QTOFsplash10-053r-9400000000-afb6a5b65f59f01dc7612017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , negative-QTOFsplash10-0a4l-9000000000-4763dc8edae338a7f3362017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QTOF , negative-QTOFsplash10-001i-0900000000-d157410f17955c8e02562017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , positive-QTOFsplash10-004i-0900000000-52b9626c047fdc01fe7b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , positive-QTOFsplash10-014i-1900000000-c92081162e58f54cd2ec2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , positive-QTOFsplash10-00di-9200000000-476b94e0eacd5c51da0d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , positive-QTOFsplash10-00di-9000000000-e57c224e36a05f66f1b92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QQ , positive-QTOFsplash10-00di-9000000000-44d1c5e14f69e175989a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-IT , positive-QTOFsplash10-03fr-0900000000-5fe61be67a41d8d0facc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QTOF , positive-QTOFsplash10-01b9-4900000000-624c1afbfd5d3b3b76cb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine LC-ESI-QTOF , positive-QTOFsplash10-01b9-4900000000-624c1afbfd5d3b3b76cb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine 10V, Negative-QTOFsplash10-00di-0900000000-310a7f3b3d4c1bf3af0b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine 40V, Positive-QTOFsplash10-00di-9000000000-d0f88533afec85ff5c622021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine 10V, Positive-QTOFsplash10-05r0-0900000000-f280065b578a1aa651492021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine 20V, Positive-QTOFsplash10-01b9-8900000000-cf2ff97fd954fbc2ad672021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N2-Acetylornithine 40V, Negative-QTOFsplash10-0a59-9000000000-ff059f4dd36bc1002fbf2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N2-Acetylornithine 10V, Positive-QTOFsplash10-056r-1900000000-28d5e48c6fc3a56a49372015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N2-Acetylornithine 20V, Positive-QTOFsplash10-06tr-4900000000-8aa79d29a3d89249bf782015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N2-Acetylornithine 40V, Positive-QTOFsplash10-01vx-9200000000-2f866830ef23136853fc2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N2-Acetylornithine 10V, Negative-QTOFsplash10-00di-0900000000-9b37a30ee623b4f18e802015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N2-Acetylornithine 20V, Negative-QTOFsplash10-0c30-4900000000-019d18f26e04ab2b397a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N2-Acetylornithine 40V, Negative-QTOFsplash10-052f-9100000000-b133fb2ce9e1a5eef7822015-09-15Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Prostate
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.30-2.00 uMAdult (>18 years old)Both
Normal
details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified1.1 +/- 0.4 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified1.03 +/- 0.78 uMAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected and Quantified10 +/- 10 nmol/g wet fecesAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected and Quantified1.73 +/- 1.27 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
details
UrineDetected and Quantified2.4596 +/- 1.69 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.12-3.46 umol/mmol creatinineNewborn (0-30 days old)BothNormal details
UrineDetected and Quantified0.42(0.14-3.3) umol/mmol creatinineNewborn (0-30 days old)FemaleNormal details
UrineDetected and Quantified0.41(0.12-3.50) umol/mmol creatinineNewborn (0-30 days old)MaleNormal details
UrineDetected and Quantified1.3 (0.5-2.8) umol/mmol creatinineAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleSupragingival Plaque details
UrineDetected and Quantified1.5724 +/- 1.5478 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
details
UrineDetected and Quantified1.4016 +/- 0.9775 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Gastroesophageal reflux disease
    • Analysis of 30 no...
details
Associated Disorders and Diseases
Disease References
Supragingival Plaque
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023152
KNApSAcK IDNot Available
Chemspider ID388369
KEGG Compound IDC00437
BioCyc IDN-ALPHA-ACETYLORNITHINE
BiGG ID34982
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439232
PDB IDNot Available
ChEBI ID16543
Food Biomarker OntologyNot Available
VMH IDACORN
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
  2. Armstrong MD: N-delta-acetylornithine and S-methylcysteine in blood plasma. Biochim Biophys Acta. 1979 Nov 1;587(4):638-42. [PubMed:508804 ]

Enzymes

General function:
Involved in metallopeptidase activity
Specific function:
Involved in the hydrolysis of N-acylated or N-acetylated amino acids (except L-aspartate).
Gene Name:
ACY1
Uniprot ID:
Q03154
Molecular weight:
45884.705
Reactions
N2-Acetylornithine + Water → Acetic acid + Ornithinedetails