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Showing Compound Leu-Arg-Asn-Arg (FDB098389)

Record Information
Version1.0
Creation date2020-04-03 17:06:55 UTC
Update date2020-04-03 17:06:57 UTC
Primary IDFDB098389
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLeu-Arg-Asn-Arg
DescriptionLeu-Arg-Asn-Arg belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Leu-Arg-Asn-Arg has been detected, but not quantified in, milk (cow). This could make leu-arg-asn-arg a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Leu-Arg-Asn-Arg.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP-2.3ALOGPS
logP-6.8ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)2.92ChemAxon
pKa (Strongest Basic)12.32ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area328.97 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity173.27 m³·mol⁻¹ChemAxon
Polarizability58.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC22H43N11O6
IUPAC name2-{[2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamidopentanoic acid
InChI IdentifierInChI=1S/C22H43N11O6/c1-11(2)9-12(23)17(35)31-13(5-3-7-29-21(25)26)18(36)33-15(10-16(24)34)19(37)32-14(20(38)39)6-4-8-30-22(27)28/h11-15H,3-10,23H2,1-2H3,(H2,24,34)(H,31,35)(H,32,37)(H,33,36)(H,38,39)(H4,25,26,29)(H4,27,28,30)
InChI KeyPFUDAVBUJIYNMF-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(N)C(O)=NC(CCCNC(N)=N)C(O)=NC(CC(O)=N)C(O)=NC(CCCNC(N)=N)C(O)=O
Average Molecular Weight557.657
Monoisotopic Molecular Weight557.339778149
Classification
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Leucine or derivatives
  • Asparagine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • Fatty amide
  • N-acyl-amine
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Guanidine
  • Carboxamide group
  • Primary carboxylic acid amide
  • Carboxylic acid
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-4441390000-6d12a8b5721971d5ffe12019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-009i-9751210000-d5d87ff581a32fc4b08a2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p9-9210000000-513149ad0a72d10a36222019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0c0a-1000690000-c7ef86c0a2db294252192019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abj-6211940000-985d75f86bd1390ef2222019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9210000000-32b7c7c5c3069ceef9642019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000190000-4e148d1914ecbee080322021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-1026490000-65bb0df416e65f0894d62021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ri-9510100000-f8d4700554d6c2d694ff2021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000090000-6e9edf693c9f33fa14fe2021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-4412950000-1e0fec68223c0fbfab422021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0596-7930200000-28e3ba311a50ce705e992021-10-22View 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
Milk (Cow)Expected but not quantifiedNot Available28342601
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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