Record Information
Version1.0
Creation date2011-09-21 01:52:17 UTC
Update date2015-07-21 06:59:40 UTC
Primary IDFDB029235
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameKinetensin
DescriptionKinetensin 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 is a very strong basic compound (based on its pKa).
CAS Number103131-69-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.018 g/LALOGPS
logP-1.3ALOGPS
logP-5.4ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.59ChemAxon
pKa (Strongest Basic)12.21ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area460.04 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity329.47 m³·mol⁻¹ChemAxon
Polarizability122.02 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC56H85N17O11
IUPAC name(2R)-2-[(2R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]-4-methylpentanoic acid
InChI IdentifierInChI=1S/C56H85N17O11/c1-6-32(4)45(57)52(81)66-33(5)46(75)67-38(15-10-22-63-55(58)59)47(76)68-39(16-11-23-64-56(60)61)48(77)71-42(28-36-29-62-30-65-36)53(82)73-24-12-17-44(73)51(80)70-41(27-35-18-20-37(74)21-19-35)49(78)69-40(26-34-13-8-7-9-14-34)50(79)72-43(54(83)84)25-31(2)3/h7-9,13-14,18-21,29-33,38-45,74H,6,10-12,15-17,22-28,57H2,1-5H3,(H,62,65)(H,66,81)(H,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,77)(H,72,79)(H,83,84)(H4,58,59,63)(H4,60,61,64)/t32-,33+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1
InChI KeyPANUJGMSOSQAAY-HAGIGRARSA-N
Isomeric SMILESCC[C@H](C)[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC(C)C)C(O)=O
Average Molecular Weight1172.3814
Monoisotopic Molecular Weight1171.661446647
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
  • Isoleucine or derivatives
  • Leucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Proline or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • N-substituted-alpha-amino acid
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • N-acylpyrrolidine
  • Imidazolyl carboxylic acid derivative
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • N-acyl-amine
  • Benzenoid
  • Fatty amide
  • Monocyclic benzene moiety
  • Fatty acyl
  • Tertiary carboxylic acid amide
  • Azole
  • Pyrrolidine
  • Heteroaromatic compound
  • Imidazole
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Guanidine
  • Secondary carboxylic acid amide
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboximidamide
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Carboxylic acid
  • Azacycle
  • Organooxygen compound
  • Amine
  • Organopnictogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Primary amine
  • 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-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00b9-6900000000-1df1977b6617466fe3eb2017-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0563-9600111001-9ef97a638308c481798b2017-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-055f-9310100211-e798b6e77db48b4ac7d62017-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-6900100010-901baa6a825194d0618d2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9600000000-ba6924fcc6755fbd52592017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0553-9400001000-bebff0501ef643c7cbd92017-10-06View Spectrum
NMRNot Available
ChemSpider ID30776671
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53481569
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12988
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