Showing metabocard for Dynorphin A (BMDB0095975)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 16:59:08 UTC
Update Date2020-04-22 18:55:16 UTC
BMDB IDBMDB0095975
Secondary Accession Numbers
  • BMDB95975
Metabolite Identification
Common NameDynorphin A
DescriptionDynorphin A belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review a significant number of articles have been published on Dynorphin A.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Dynorphin a 1-17HMDB
Tyr-gly-gly-phe-leu-arg-arg-ile-arg-pro-lys-leu-lys-TRP-asp-asn-GLNHMDB
Chemical FormulaC69H116N23O13
Average Molecular Weight1475.8056
Monoisotopic Molecular Weight1474.912295913
IUPAC Name(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-5-[(azaniumylmethanimidoyl)amino]pentanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-3-methylbutyl]hexanamide
Traditional Name(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-5-[(ammoniomethanimidoyl)amino]pentanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-3-methylbutyl]hexanamide
CAS Registry NumberNot Available
SMILES
CCC(C)[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@H](CCCNC([NH3+])=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChI Identifier
InChI=1S/C69H115N23O13/c1-7-41(6)56(65(104)88-49(22-15-31-81-69(77)78)66(105)92-32-16-23-53(92)64(103)87-46(19-11-12-28-70)60(99)89-50(57(72)96)33-39(2)3)91-61(100)48(21-14-30-80-68(75)76)85-59(98)47(20-13-29-79-67(73)74)86-62(101)51(34-40(4)5)90-63(102)52(36-42-17-9-8-10-18-42)84-55(95)38-82-54(94)37-83-58(97)45(71)35-43-24-26-44(93)27-25-43/h8-10,17-18,24-27,39-41,45-53,56,93H,7,11-16,19-23,28-38,70-71H2,1-6H3,(H2,72,96)(H,82,94)(H,83,97)(H,84,95)(H,85,98)(H,86,101)(H,87,103)(H,88,104)(H,89,99)(H,90,102)(H,91,100)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/p+1/t41?,45-,46+,47-,48-,49-,50+,51-,52-,53+,56+/m1/s1
InChI KeyZIHYAUCIMOSJIH-QGLXRRFISA-O
Chemical Taxonomy
Description belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Alpha peptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Isoleucine or derivatives
  • Leucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Proline or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine-2-carboxamide
  • Pyrrolidine carboxylic acid or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Phenol
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Amino acid or derivatives
  • Primary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Guanidine
  • Carboximidamide
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Primary amine
  • Amine
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot 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-0.62ALOGPS
logP-4.9ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)9.43ChemAxon
pKa (Strongest Basic)12.37ChemAxon
Physiological Charge5ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count23ChemAxon
Polar Surface Area613.99 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity432.34 m³·mol⁻¹ChemAxon
Polarizability159.41 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gvx-1941311001-421d595c2f8c57563a65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-4940211101-64ca770c84306903bd64View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-2920000000-aa4002169b5b6cb0d2b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0g4i-0000900043-59e9fd2a6f545481550dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fr-3102976122-3cb14790e08af0b9d679View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-2902100300-7d01bd70e264dae9f270View in MoNA
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012935
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029215
KNApSAcK IDNot Available
Chemspider ID30776662
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDynorphin A
METLIN IDNot Available
PubChem Compound53481554
PDB IDNot Available
ChEBI ID4727
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available