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Showing Compound Nω-hydroxy-L-arginine (FDB031063)

Record Information
Version1.0
Creation date2015-05-07 20:55:44 UTC
Update date2019-11-26 03:22:07 UTC
Primary IDFDB031063
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNω-hydroxy-L-arginine
DescriptionN-omega-hydroxy-l-arginine, also known as 6-noha, belongs to arginine and derivatives class of compounds. Those are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-omega-hydroxy-l-arginine is slightly soluble (in water) and a moderately acidic compound (based on its pKa). N-omega-hydroxy-l-arginine can be found in a number of food items such as chinese cinnamon, chervil, sugar apple, and safflower, which makes N-omega-hydroxy-l-arginine a potential biomarker for the consumption of these food products.
CAS Number53054-07-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
N-OMEGA-hydroxy-L-arginineChEBI
N(Omega)-hydroxy-L-arginineKegg
N(Ω)-hydroxy-L-arginineHMDB
N(Ω)-hydroxyarginineHMDB
6-NOHAHMDB
N(g)-Hydroxy-L-arginineHMDB
N5-[(Hydroxyamino)iminomethyl]-L-ornithineHMDB
NG-Hydroxy-L-arginineHMDB
Nω-hydroxy-L-arginineHMDB
N(Omega)-hydroxyarginineMeSH
Predicted Properties
PropertyValueSource
Water Solubility1.49 g/LALOGPS
logP-3.6ALOGPS
logP-3.9ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)2.2ChemAxon
pKa (Strongest Basic)9.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area133.96 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.27 m³·mol⁻¹ChemAxon
Polarizability18.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H14N4O3
IUPAC name(2S)-2-amino-5-[(Z)-N''-hydroxycarbamimidamido]pentanoic acid
InChI IdentifierInChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1
InChI KeyFQWRAVYMZULPNK-BYPYZUCNSA-N
Isomeric SMILESN[C@@H](CCCNC(=N)NO)C(O)=O
Average Molecular Weight190.2004
Monoisotopic Molecular Weight190.106590334
Classification
Description Belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentArginine and derivatives
Alternative Parents
Substituents
  • Arginine or derivatives
  • Alpha-amino acid
  • L-alpha-amino acid
  • Fatty acid
  • N-hydroxyguanidine
  • Guanidine
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carboximidamide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Imine
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Physico-Chemical Properties
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
Predicted GC-MSNω-hydroxy-L-arginine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9300000000-c0d34ab8e133be65558aSpectrum
Predicted GC-MSNω-hydroxy-L-arginine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0005-1900000000-b786caa9f1955646a1322017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ba-7900000000-504227bb53f351f759532017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00b9-9000000000-8a2dba3a89dbf383615c2017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0079-2900000000-a0e075cbf656b2172f592017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-6900000000-7f4da6440196f7107a962017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abc-9000000000-fde384449989f2053abb2017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00r6-2900000000-499ec74e9d082befa16a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9200000000-d12c71ccee9673ac73282021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-10f3b1c2202ce7bb508e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-2900000000-03238bb7652c1d3f071d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9400000000-929ccd53c2ccb65baf552021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-105f0dacd0348edebb582021-09-25View 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