Record Information
Version1.0
Creation date2010-04-08 22:09:16 UTC
Update date2019-11-26 03:04:03 UTC
Primary IDFDB010730
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN2-Oxalylarginine
DescriptionN2-Oxalylarginine 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. N2-Oxalylarginine has been detected, but not quantified in, malus (crab apple) and pomes. This could make N2-oxalylarginine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N2-Oxalylarginine.
CAS Number90250-86-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.53 g/LALOGPS
logP-1.5ALOGPS
logP-3.5ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)2.31ChemAxon
pKa (Strongest Basic)12.14ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area165.6 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity65.16 m³·mol⁻¹ChemAxon
Polarizability22.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H14N4O5
IUPAC name5-carbamimidamido-2-(carboxyformamido)pentanoic acid
InChI IdentifierInChI=1S/C8H14N4O5/c9-8(10)11-3-1-2-4(6(14)15)12-5(13)7(16)17/h4H,1-3H2,(H,12,13)(H,14,15)(H,16,17)(H4,9,10,11)
InChI KeyINOVTBRJCBIPOS-UHFFFAOYSA-N
Isomeric SMILESNC(=N)NCCCC(NC(=O)C(O)=O)C(O)=O
Average Molecular Weight246.2206
Monoisotopic Molecular Weight246.096419578
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
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Carboxamide group
  • Guanidine
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Carboximidamide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Imine
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN2-Oxalylarginine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9210000000-f214707dfae39b22be23Spectrum
Predicted GC-MSN2-Oxalylarginine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9243000000-2be5fa98b984b6a80698Spectrum
Predicted GC-MSN2-Oxalylarginine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6t-1290000000-ec8782151fd9138e62332016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ikc-5960000000-b327f024f8fae7f6b3942016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-9500000000-051e84ff6a5e8d52228c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udj-1390000000-73776368ab34d945f29f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-6950000000-a6601bc4b799db15fb652016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-e8043cd836e9968b2dd92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0190000000-05e90204f4f55ecc10912021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02vj-1930000000-bb05f1dbefbcb8f69a412021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-6900000000-212dc4142e563cadb0c72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-0190000000-70ef27bc4f7d7aac99822021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-2960000000-e1c8e356d661553aef152021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-9df70f296f916c478b612021-09-25View 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 IDHMDB32763
CRC / DFC (Dictionary of Food Compounds) IDCHQ98-B:FOG40-K
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
Processing...
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