Showing metabocard for Neuromedin C 1-8 (BMDB0095995)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 16:59:29 UTC
Update Date2020-04-22 18:55:24 UTC
BMDB IDBMDB0095995
Secondary Accession Numbers
  • BMDB95995
Metabolite Identification
Common NameNeuromedin C 1-8
DescriptionNeuromedin C 1-8 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 very few articles have been published on Neuromedin C 1-8.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Gastrin releasing peptide (18-25)HMDB
GRP (18-25)HMDB
NMC1-8HMDB
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-[({[(1R)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]butanediimidateGenerator
Chemical FormulaC39H53N15O9
Average Molecular Weight875.9332
Monoisotopic Molecular Weight875.415068369
IUPAC Name(3R)-3-(2-aminoacetamido)-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-[({[(1R)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanimidic acid
Traditional Name(3R)-3-(2-aminoacetamido)-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-[({[(1R)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanimidic acid
CAS Registry NumberNot Available
SMILES
CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](CC1=CNC=N1)NC(=O)[C@@H](CC(O)=N)NC(=O)CN)C(=O)NCC(=O)N[C@H](CC1=CNC=N1)C(O)=N
InChI Identifier
InChI=1S/C39H53N15O9/c1-19(2)33(39(63)46-16-32(57)50-26(34(42)58)9-22-14-43-17-47-22)54-35(59)20(3)49-36(60)27(8-21-13-45-25-7-5-4-6-24(21)25)52-37(61)28(10-23-15-44-18-48-23)53-38(62)29(11-30(41)55)51-31(56)12-40/h4-7,13-15,17-20,26-29,33,45H,8-12,16,40H2,1-3H3,(H2,41,55)(H2,42,58)(H,43,47)(H,44,48)(H,46,63)(H,49,60)(H,50,57)(H,51,56)(H,52,61)(H,53,62)(H,54,59)/t20-,26+,27-,28+,29+,33+/m0/s1
InChI KeyGGPOKZDOZLSFCF-CTQSJLOZSA-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
  • Histidine or derivatives
  • Asparagine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Valine or derivatives
  • Alpha-amino acid amide
  • Triptan
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • N-substituted-alpha-amino acid
  • Indole
  • Indole or derivatives
  • Substituted pyrrole
  • N-acyl-amine
  • Fatty acyl
  • Benzenoid
  • Fatty amide
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Pyrrole
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Organoheterocyclic compound
  • Azacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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-0.39ALOGPS
logP-9.6ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)12.81ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area391.03 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity242.84 m³·mol⁻¹ChemAxon
Polarizability88.77 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-0a5l-7532258090-54c5e45a28ecfc21c62aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ql-9741131030-f295fb95972e98ad91dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06s6-8931122000-a4af25f9b4240bbf5a6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05fu-0101000390-839f156c4d389f38a2cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0536-4324021690-07248606ba42baac787dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9212021010-c6bc4865bcadf50a73ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ti-0433424090-5692c34760a44c540f67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900100000-fa6424a4903b287b5d4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03yi-3900100000-c60502cb4d635769706cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-074i-0302120190-a9b5adce90e68ff518eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-5412910210-0f088ad846ba8d89095eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9201000000-27db45772cf00d224f4cView 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 IDHMDB0013019
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029247
KNApSAcK IDNot Available
Chemspider ID30776678
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481580
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available