Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 01:52:33 UTC |
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Update date | 2015-07-21 06:59:40 UTC |
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Primary ID | FDB029246 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Neuromedin B |
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Description | NMB 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. [HMDB] |
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CAS Number | 87096-84-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C52H73N15O12S |
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IUPAC name | (2S)-2-[(2R)-2-[(2S)-2-{2-[(2S,3R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-(2-aminoacetamido)-3-(C-hydroxycarbonimidoyl)propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid |
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InChI Identifier | InChI=1S/C52H73N15O12S/c1-27(2)17-36(64-51(78)40(21-41(54)69)61-42(70)22-53)48(75)66-38(19-31-23-57-34-14-10-9-13-33(31)34)47(74)60-28(3)46(73)67-44(29(4)68)52(79)58-25-43(71)62-39(20-32-24-56-26-59-32)50(77)65-37(18-30-11-7-6-8-12-30)49(76)63-35(45(55)72)15-16-80-5/h6-14,23-24,26-29,35-40,44,57,68H,15-22,25,53H2,1-5H3,(H2,54,69)(H2,55,72)(H,56,59)(H,58,79)(H,60,74)(H,61,70)(H,62,71)(H,63,76)(H,64,78)(H,65,77)(H,66,75)(H,67,73)/t28-,29-,35+,36+,37-,38-,39+,40-,44+/m1/s1 |
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InChI Key | YPFNACALNKVZNK-ICQOWDAWSA-N |
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Isomeric SMILES | CSCC[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](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(O)=N)NC(=O)CN)[C@@H](C)O)C(O)=N |
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Average Molecular Weight | 1132.294 |
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Monoisotopic Molecular Weight | 1131.528383565 |
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Classification |
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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. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Oligopeptides |
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Alternative Parents | |
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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
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Source: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Not Available |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-08n9-7920237000-da6c4f78ebfc9ab5eed0 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06rx-9410132000-2469dd578db8202607de | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052o-9631123000-4f532b6c9caa4069271c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01pk-9400001001-539d33d517831778e963 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9100010001-4ebc6f640bf1f436fca1 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9100001001-cffa904c0adcabff32a8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-3900000000-387a6c951d7b7b1d3b5d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000100010-590c45ad1ab41f94d8c8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-9500010001-120c9086c573f8af8024 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-6900011001-b6f6660b62cb99c25b4c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052e-9000000000-3bb64b0e27fce0063285 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0007-9100000001-4210bb774b1051195629 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30776675 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 53481579 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB13018 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | neuromedin_B |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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