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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:30:19 UTC
Update Date2022-03-07 02:55:40 UTC
HMDB IDHMDB0038224
Secondary Accession Numbers
  • HMDB38224
Metabolite Identification
Common NameOrnithokinin
DescriptionOrnithokinin 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. Based on a literature review a small amount of articles have been published on Ornithokinin.
Structure
Data?1563863160
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 Weight1040.2189
Monoisotopic Molecular Weight1039.592698381
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
CAS Registry Number14042-92-3
SMILES
CC(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 Identifier
InChI=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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+306.86630932474
DeepCCS[M-H]-305.21330932474
DeepCCS[M-2H]-339.24830932474
DeepCCS[M+Na]+313.02330932474
AllCCS[M+H]+307.732859911
AllCCS[M+H-H2O]+308.632859911
AllCCS[M+NH4]+306.932859911
AllCCS[M+Na]+306.632859911
AllCCS[M-H]-303.632859911
AllCCS[M+Na-2H]-309.132859911
AllCCS[M+HCOO]-315.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 10V, Positive-QTOFsplash10-00ei-9523203113-c9041341ff9d96fc664b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 20V, Positive-QTOFsplash10-00g0-4942203001-3ce77df097d7985d7eec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 40V, Positive-QTOFsplash10-022i-9832111001-a6ea348c3edad5c7d5732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 10V, Negative-QTOFsplash10-0kib-4000001009-8b0825003910a9df57ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 20V, Negative-QTOFsplash10-0pdi-7001001119-949eb8870c08cf57837a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 40V, Negative-QTOFsplash10-0ab9-9000110210-242527d008f9868ee44a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 10V, Negative-QTOFsplash10-002s-5301001009-475d98be6e382e133c712021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 20V, Negative-QTOFsplash10-0fbi-9108705108-df119bd7e082fc1e980e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 40V, Negative-QTOFsplash10-0006-9200320110-f107895c7be2e3f5df102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 10V, Positive-QTOFsplash10-006x-9131101011-33642a4637a97e0505262021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 20V, Positive-QTOFsplash10-001i-1910200220-36c2cc91062d993ecd512021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ornithokinin 40V, Positive-QTOFsplash10-001i-4910231100-9c89a9314204fe3586d12021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017467
KNApSAcK IDNot Available
Chemspider ID2339537
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3082051
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not 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. [PubMed:2541984 ]
  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. [PubMed:9139696 ]
  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. [PubMed:3037000 ]
  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. [PubMed:12574004 ]
  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. [PubMed:12049646 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .