Showing metabocard for Dynorphin B (BMDB0095978)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 16:59:12 UTC
Update Date2020-04-22 18:55:17 UTC
BMDB IDBMDB0095978
Secondary Accession Numbers
  • BMDB95978
Metabolite Identification
Common NameDynorphin B
DescriptionDynorphin B 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 very few articles have been published on Dynorphin B.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Prodynorphin 228-240HMDB
RimorphinHMDB, MeSH
Tyr-gly-gly-phe-leu-arg-arg-GLN-phe-lys-val-val-THRHMDB
(2S,3R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-6-amino-2-[(2-{[(2S)-2-{[(2R)-2-[(2-{[(2R)-2-{[(2R)-2-({2-[(2-{[(2R)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxyhexylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxybutanoateGenerator
Dynorphin bMeSH
Chemical FormulaC74H115N21O17
Average Molecular Weight1570.8354
Monoisotopic Molecular Weight1569.877981359
IUPAC Name(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanamido}-5-[(diaminomethylidene)amino]pentanamido]-4-carbamoylbutanamido]-3-phenylpropanamido}hexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid
Traditional Name(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanamido}-5-[(diaminomethylidene)amino]pentanamido]-4-carbamoylbutanamido]-3-phenylpropanamido}hexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)C[C@@H](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)NC(CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
InChI Identifier
InChI=1S/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89,106)(H,90,103)(H,91,107)(H,92,104)(H,93,105)(H,94,109)(H,95,110)(H,111,112)(H4,78,79,82)(H4,80,81,83)/t43-,48-,49+,50-,51?,52+,53-,54-,55?,59+,60+,61+/m1/s1
InChI KeyAGTSSZRZBSNTGQ-QHDWWRMQSA-N
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
  • Glutamine or derivatives
  • Leucine or derivatives
  • N-acyl-alpha-amino acid
  • Valine or derivatives
  • 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
  • 1-hydroxy-2-unsubstituted benzenoid
  • Beta-hydroxy acid
  • Phenol
  • Aralkylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • Fatty amide
  • Hydroxy acid
  • N-acyl-amine
  • Fatty acyl
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Amino acid
  • Primary carboxylic acid amide
  • Carboxamide group
  • Guanidine
  • Carboximidamide
  • Organic 1,3-dipolar compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid
  • Alcohol
  • Organic oxygen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Organic nitrogen compound
  • Amine
  • Organopnictogen compound
  • Primary amine
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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-1.3ALOGPS
logP-7.6ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.29ChemAxon
pKa (Strongest Basic)11.16ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count22ChemAxon
Polar Surface Area650.89 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity408.73 m³·mol⁻¹ChemAxon
Polarizability167.61 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, Positivesplash10-0udu-0941050000-c591c899867f3644c716View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-2923110000-30e095ba11471355f59cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-1920000000-1498e209cade6559c9f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a7i-1000290000-2fceae46bb2e62ca462bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-2111490000-a27e994b010ed083f8c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00r7-8363942142-cb5ed65bf775fe65c639View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0umi-1252390000-6b8af3e1c6b6f74d0e02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k9i-2205890000-830060e86c07083d6ec6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4901200010-028e650a0eec2d18d309View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uyj-0000390000-53ed72ab6b05dd474b88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2202980000-4b19abed14b52424f1dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00gi-5930563020-8012ff6c092fcf6f66afView in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H 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 IDHMDB0012938
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029218
KNApSAcK IDNot Available
Chemspider ID35032554
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDynorphin B
METLIN IDNot Available
PubChem Compound53481558
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available