Record Information
Version1.0
Creation date2011-09-21 01:52:31 UTC
Update date2015-07-21 06:59:40 UTC
Primary IDFDB029244
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNeuromedin B (1-3)
DescriptionNMB acts by binding to its high affinity cell surface receptor, neuromedin B receptor (NMBR). This receptor is a G protein-coupled receptor with seven transmembrane spanning regions, hence the receptor is also denoted as a 7 transmembrane receptor (7-TMR). Upon binding several intracellular signaling pathways are triggered (see Figure 2).; Neuromedin B (NMB) is a bombesin-related peptide in mammals. It was originally purified from pig spinal cord, and later shown to be present in human central nervous system and gastrointestinal tract. This structure shows the 1-3 fragment of neuromedin B [HMDB]
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.33 g/LALOGPS
logP-2.9ALOGPS
logP-6.5ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)-0.72ChemAxon
pKa (Strongest Basic)13.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area165.6 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity83.07 m³·mol⁻¹ChemAxon
Polarizability29.95 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H22N4O5
IUPAC name(2R)-2-[(2S)-2-(2-aminoacetamido)-3-(C-hydroxycarbonimidoyl)propanamido]-4-methylpentanoic acid
InChI IdentifierInChI=1S/C12H22N4O5/c1-6(2)3-8(12(20)21)16-11(19)7(4-9(14)17)15-10(18)5-13/h6-8H,3-5,13H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/t7-,8+/m0/s1
InChI KeyJVWPPCWUDRJGAE-JGVFFNPUSA-N
Isomeric SMILESCC(C)C[C@@H](NC(=O)[C@H](CC(O)=N)NC(=O)CN)C(O)=O
Average Molecular Weight302.3269
Monoisotopic Molecular Weight302.159019834
Classification
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
  • Leucine or derivatives
  • Asparagine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • Methyl-branched fatty acid
  • N-acyl-amine
  • Fatty amide
  • Fatty acyl
  • Fatty acid
  • Carboxamide group
  • Primary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSNeuromedin B (1-3), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9430000000-30304b97426555219ad4Spectrum
Predicted GC-MSNeuromedin B (1-3), 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01c3-9051100000-052242f1e22fd9824f64Spectrum
Predicted GC-MSNeuromedin B (1-3), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ka9-6493000000-2333bc841199c93caf3a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0540-9330000000-29ed527fc043078e0b2a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0019-9100000000-23a5bcdc749aaddedb272017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1297000000-8db15fef7e835aed94382017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-9781000000-fc6e2b8fdd3e67a190782017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-241a76dabcb95706f0952017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0029000000-9d1139f2d9d403e332a22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001l-2931000000-891beca01009b822a6c12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9500000000-708a913c3f0ebc3684482021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-0679000000-d7f6ca5d5d128d6cbdfb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-6950000000-adf3540ef0a7472e36382021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbj-8900000000-e9050b0383cb5b3f568a2021-09-24View Spectrum
NMRNot Available
ChemSpider ID30776674
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53481577
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB13016
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference