Showing metabocard for Asn-Arg-Ala-Ile (BMDB0062552)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:48:37 UTC
Update Date2020-03-13 17:36:46 UTC
MCDB ID BMDB0062552
Secondary Accession Numbers
  • BMDB62552
Metabolite Identification
Common NameAsn-Arg-Ala-Ile
DescriptionAsn-arg-ala-ile 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. Asn-arg-ala-ile is possibly soluble (in water) and a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxypropylidene}amino)-3-methylpentanoateGenerator
Chemical FormulaC19H36N8O6
Average Molecular Weight472.547
Monoisotopic Molecular Weight472.275780911
IUPAC Name2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxypropylidene}amino)-3-methylpentanoic acid
Traditional Name2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxypropylidene}amino)-3-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C(N=C(O)C(C)N=C(O)C(CCCNC(N)=N)N=C(O)C(N)CC(O)=N)C(O)=O
InChI Identifier
InChI=1S/C19H36N8O6/c1-4-9(2)14(18(32)33)27-15(29)10(3)25-17(31)12(6-5-7-24-19(22)23)26-16(30)11(20)8-13(21)28/h9-12,14H,4-8,20H2,1-3H3,(H2,21,28)(H,25,31)(H,26,30)(H,27,29)(H,32,33)(H4,22,23,24)
InChI KeySVSBLOSMLPLILN-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Asparagine or derivatives
  • Isoleucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Alanine or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Fatty acyl
  • Fatty acid
  • N-acyl-amine
  • Fatty amide
  • Amino acid
  • Guanidine
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • 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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.9ALOGPS
logP-6.8ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-1.1ChemAxon
pKa (Strongest Basic)12.93ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area267.07 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity139.77 m³·mol⁻¹ChemAxon
Polarizability49.19 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4443900000-6558550a088c828735b72019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01qi-9441100000-a6d0e4883434be1b28e42019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q3-9310000000-ada9f3a1574fb847f7642019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fi0-1011900000-90d3c38b7644ac4416482019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0r03-8314900000-42dd184b97c9bae805532019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9410000000-9bf98bf3366505e8f63a2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0001900000-8a3dc2450e084366997b2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1216900000-1b2287b484fe5f8062ec2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-8900000000-aa098b12e4cbb705979e2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0001900000-6db7580d9926f39b51c72021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001l-3935500000-0aeb5fc4e7e95a1898f62021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-5931000000-9e6db1c35a59a21eca1a2021-10-22View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0304797
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB098379
KNApSAcK IDNot Available
Chemspider ID16592444
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22652485
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. [PubMed:28342601 ]