Neuromedin B (4-10) (CHEM041062)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:10:45 UTC
Update Date2016-11-09 01:22:23 UTC
Accession NumberCHEM041062
Identification
Common NameNeuromedin B (4-10)
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TRP-Ala-THR-gly-his-phe-met-NH2HMDB
(2R,3R)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-N-({[(1R)-1-{[(1S)-1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)butanimidateGenerator
(2R,3R)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-N-({[(1R)-1-{[(1S)-1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)butanimidateGenerator
(2R,3R)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-N-({[(1R)-1-{[(1S)-1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)butanimidic acidGenerator
Chemical FormulaC40H53N11O8S
Average Molecular Mass847.983 g/mol
Monoisotopic Mass847.380 g/mol
CAS Registry NumberNot Available
IUPAC Name(2R)-2-[(2S)-2-[(2R)-2-{2-[(2R,3R)-2-[(2R)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid
Traditional Name(2R)-2-[(2S)-2-[(2R)-2-{2-[(2R,3R)-2-[(2R)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid
SMILESCSCC[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CNC=N1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](N)CC1=CNC2=CC=CC=C12)[C@@H](C)O)C(O)=N
InChI IdentifierInChI=1S/C40H53N11O8S/c1-22(47-37(56)28(41)16-25-18-44-29-12-8-7-11-27(25)29)36(55)51-34(23(2)52)40(59)45-20-33(53)48-32(17-26-19-43-21-46-26)39(58)50-31(15-24-9-5-4-6-10-24)38(57)49-30(35(42)54)13-14-60-3/h4-12,18-19,21-23,28,30-32,34,44,52H,13-17,20,41H2,1-3H3,(H2,42,54)(H,43,46)(H,45,59)(H,47,56)(H,48,53)(H,49,57)(H,50,58)(H,51,55)/t22-,23-,28-,30-,31+,32-,34-/m1/s1
InChI KeyMVOFLIKDVHKCBK-FVNKCRITSA-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
  • Histidine or derivatives
  • Methionine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Triptan
  • Alanine or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Aralkylamine
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Substituted pyrrole
  • Fatty acyl
  • Benzenoid
  • Pyrrole
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Primary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Dialkylthioether
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Thioether
  • Azacycle
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Organonitrogen compound
  • Amine
  • Organooxygen compound
  • Organosulfur compound
  • Primary amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.0088 g/LALOGPS
logP0.73ALOGPS
logP-4ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
pKa (Strongest Basic)12.86ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area309.4 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity232.92 m³·mol⁻¹ChemAxon
Polarizability88.34 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, Positivesplash10-0540-0659121070-9a43bcd4a000d59a4e99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0536-4952111010-30d62deaf3979725a56aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053u-1921000000-eae9c0604842fd8d1a3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-6102111290-5d72818e58d4a71d8e17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9120111120-6c92f97fca78990594deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9120011000-2cf9aa94725fb768c0dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0001000190-369013aca2f3813356fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9102240530-0cd3e982d53adbc831a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-8900033100-4663ff013bf4fee610faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000190-2961ee0a9e7b74bdaa46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9202321650-def119255e9406a19bbaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9511001000-67cf6ff88743175869e4Spectrum
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 IDHMDB0013017
FooDB IDFDB029245
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30776676
ChEBI IDNot Available
PubChem Compound ID53481578
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available