Record Information
Version1.0
Creation date2011-09-21 01:52:15 UTC
Update date2018-05-28 18:38:27 UTC
Primary IDFDB029233
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameKinetensin 4-7
DescriptionKinetensin 4-7 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. Kinetensin 4-7 is a very strong basic compound (based on its pKa).
CAS Number138482-56-1
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.086 g/LALOGPS
logP-2ALOGPS
logP-3.7ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.23ChemAxon
pKa (Strongest Basic)11.84ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area252.64 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity157.1 m³·mol⁻¹ChemAxon
Polarizability57.13 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC26H37N9O6
IUPAC name(2R)-2-{[(2R)-1-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid
InChI IdentifierInChI=1S/C26H37N9O6/c27-18(3-1-9-31-26(28)29)22(37)33-19(12-16-13-30-14-32-16)24(39)35-10-2-4-21(35)23(38)34-20(25(40)41)11-15-5-7-17(36)8-6-15/h5-8,13-14,18-21,36H,1-4,9-12,27H2,(H,30,32)(H,33,37)(H,34,38)(H,40,41)(H4,28,29,31)/t18-,19+,20-,21-/m1/s1
InChI KeyNKRLKOMBOSWILK-PLACYPQZSA-N
Isomeric SMILESN[C@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1=CC=C(O)C=C1)C(O)=O
Average Molecular Weight571.6287
Monoisotopic Molecular Weight571.286679961
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
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Histidine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Proline or derivatives
  • Alpha-amino acid amide
  • 3-phenylpropanoic-acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • N-acylpyrrolidine
  • Imidazolyl carboxylic acid derivative
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Fatty acyl
  • Fatty amide
  • N-acyl-amine
  • Benzenoid
  • Pyrrolidine
  • Heteroaromatic compound
  • Azole
  • Tertiary carboxylic acid amide
  • Imidazole
  • Amino acid or derivatives
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Guanidine
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSKinetensin 4-7, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-9433310000-afd7e319493b370d3d45Spectrum
Predicted GC-MSKinetensin 4-7, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002o-9232301000-f2954d48d2d46de6bcc3Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05di-1822090000-71ed2f04323b9b61683a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fr-3921010000-b0958a4b357dd6df39112017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fr-9410000000-a8533f88e92b3a6db9f32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00b9-1000390000-5dc518df3845c0a4f0e42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a7i-9531680000-76f520b312bac04a6fc42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-9520000000-08f33228516c480934162017-09-01View Spectrum
NMRNot Available
ChemSpider ID30776669
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53481567
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12986
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
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