Ornithokinin (CHEM031603)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:46:28 UTC
Update Date2016-11-09 01:19:18 UTC
Accession NumberCHEM031603
Identification
Common NameOrnithokinin
ClassSmall Molecule
DescriptionOrnithokinin is found in animal foods. Ornithokinin is isolated from chicken blood.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-THR-8-Leu-bradykininMeSH
Arg-pro-pro-gly-phe-THR-pro-leu-argMeSH
Ornitho-kininMeSH
6-L-Threonine-8-L-leucine-bradykininHMDB
6-L-Threonine-8-L-leucinebradykininHMDB
THR(6)-Leu(8)-bradykininHMDB
Threonyl(6)-leucyl(8)-bradykininHMDB
(2S)-2-{[(2S)-2-({[(2S)-1-[(2S,3R)-2-{[(2S)-2-{[2-({[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-3-hydroxybutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoateGenerator
OrnithokininMeSH
Chemical FormulaC48H77N15O11
Average Molecular Mass1040.219 g/mol
Monoisotopic Mass1039.593 g/mol
CAS Registry Number14042-92-3
IUPAC Name(2S)-2-[(Z)-[(2S)-2-[(Z)-{[(2S)-1-[(2S,3R)-2-[(Z)-[(2S)-2-[(Z)-{2-[(Z)-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxyethylidene}amino]-1-hydroxy-3-phenylpropylidene]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamidopentanoic acid
Traditional Name(2S)-2-[(Z)-[(2S)-2-[(Z)-{[(2S)-1-[(2S,3R)-2-[(Z)-[(2S)-2-[(Z)-{2-[(Z)-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxyethylidene}amino]-1-hydroxy-3-phenylpropylidene]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamidopentanoic acid
SMILESCC(C)C[C@H](\N=C(/O)[C@@H]1CCCN1C(=O)[C@@H](\N=C(/O)[C@H](CC1=CC=CC=C1)\N=C(/O)C\N=C(/O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(\O)=N\[C@@H](CCCNC(N)=N)C(O)=O
InChI IdentifierInChI=1S/C48H77N15O11/c1-27(2)24-32(39(66)58-31(46(73)74)15-8-20-55-48(52)53)59-42(69)35-17-10-22-62(35)45(72)38(28(3)64)60-40(67)33(25-29-12-5-4-6-13-29)57-37(65)26-56-41(68)34-16-9-21-61(34)44(71)36-18-11-23-63(36)43(70)30(49)14-7-19-54-47(50)51/h4-6,12-13,27-28,30-36,38,64H,7-11,14-26,49H2,1-3H3,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,73,74)(H4,50,51,54)(H4,52,53,55)/t28-,30+,31+,32+,33+,34+,35+,36+,38+/m1/s1
InChI KeyASWVOLDXJJGVLP-JZFIHROJSA-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
  • Phenylalanine or derivatives
  • Leucine or derivatives
  • Proline or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Guanidine
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organopnictogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Primary amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP-0.69ALOGPS
logP-3.7ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)3.51ChemAxon
pKa (Strongest Basic)12.35ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area431.23 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity291.17 m³·mol⁻¹ChemAxon
Polarizability111.73 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ei-9523203113-c9041341ff9d96fc664bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00g0-4942203001-3ce77df097d7985d7eecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-022i-9832111001-a6ea348c3edad5c7d573Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kib-4000001009-8b0825003910a9df57abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pdi-7001001119-949eb8870c08cf57837aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000110210-242527d008f9868ee44aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002s-5301001009-475d98be6e382e133c71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fbi-9108705108-df119bd7e082fc1e980eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200320110-f107895c7be2e3f5df10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-9131101011-33642a4637a97e050526Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1910200220-36c2cc91062d993ecd51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-4910231100-9c89a9314204fe3586d1Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038224
FooDB IDFDB017467
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID2339537
ChEBI IDNot Available
PubChem Compound ID3082051
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Wittmann J, Steib A, Liebich HG, Schmidt P: Accelerating and retarding effects of dexamethasone on the development of the avian lung. Dev Pharmacol Ther. 1989;12(3):153-61.
2. Schroeder C, Beug H, Muller-Esterl W: Cloning and functional characterization of the ornithokinin receptor. Recognition of the major kinin receptor antagonist, HOE140, as a full agonist. J Biol Chem. 1997 May 9;272(19):12475-81.
3. Wittmann J, Schmidt P, Schranner I: Activity of putative pulmonary ornithokallikrein and angiotensin-converting enzyme during the onset of lung respiration in the chick embryo. J Exp Zool Suppl. 1987;1:219-26.
4. Schroeder C, Breit A, Boning H, Dedio J, Gera L, Stewart J, Muller-Esterl W: Changes in amino-terminal portion of human B2 receptor selectively increase efficacy of synthetic ligand HOE 140 but not of cognate ligand bradykinin. Am J Physiol Heart Circ Physiol. 2003 Jun;284(6):H1924-32. Epub 2003 Feb 6.
5. Duner T, Conlon JM, Kukkonen JP, Akerman KE, Yan YL, Postlethwait JH, Larhammar D: Cloning, structural characterization and functional expression of a zebrafish bradykinin B2-related receptor. Biochem J. 2002 Jun 15;364(Pt 3):817-24.
6. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.