Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2009-07-25 00:11:46 UTC |
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Update Date | 2021-09-14 15:45:51 UTC |
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HMDB ID | HMDB0013020 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Neuromedin C |
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Description | Neuromedin c is a neuropeptide derived from the same precursor polypeptide as neurotensin, and with similar but subtly distinct expression and effect. Neurotensin is a 13 amino acid neuropeptide that is implicated in the regulation of luteinizing hormone and prolactin release and has significant interaction with the dopaminergic system. Neurotensin was first isolated from extracts of bovine hypothalamus based on its ability to cause a visible vasodilation in the exposed cutaneous regions of anesthetized rats. This structure shows neuromedin C. |
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Structure | CSCC[C@@H](NC(=O)C(CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](CC(N)=O)NC(=O)CN)C(C)C)C(N)=O InChI=1S/C50H73N17O11S/c1-25(2)13-34(46(74)63-33(43(53)71)11-12-79-6)64-47(75)36(15-29-20-54-23-58-29)62-41(70)22-57-50(78)42(26(3)4)67-44(72)27(5)60-45(73)35(14-28-19-56-32-10-8-7-9-31(28)32)65-48(76)37(16-30-21-55-24-59-30)66-49(77)38(17-39(52)68)61-40(69)18-51/h7-10,19-21,23-27,33-38,42,56H,11-18,22,51H2,1-6H3,(H2,52,68)(H2,53,71)(H,54,58)(H,55,59)(H,57,78)(H,60,73)(H,61,69)(H,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)/t27-,33+,34?,35+,36-,37-,38+,42+/m0/s1 |
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Synonyms | Value | Source |
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NMC | HMDB | GRP (18-27) | MeSH, HMDB | Canine gastrin-releasing peptide 10 | MeSH, HMDB | Gastrin releasing peptide 10 | MeSH, HMDB | GRP-10 | MeSH, HMDB | Bombesin decapeptide | MeSH, HMDB | Gly-asn-his-TRP-ala-val-gly-his-leu-met-NH2 | MeSH, HMDB | NMC Peptide | MeSH, HMDB | Gastrin releasing peptide (18-27) | MeSH, HMDB | (2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-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]butanediimidate | Generator | (2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-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]butanediimidate | Generator | (2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-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]butanediimidic acid | Generator | Neuromedin C | MeSH |
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Chemical Formula | C50H73N17O11S |
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Average Molecular Weight | 1120.287 |
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Monoisotopic Molecular Weight | 1119.539616953 |
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IUPAC Name | (2R)-2-(2-aminoacetamido)-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]butanediamide |
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Traditional Name | (2R)-2-(2-aminoacetamido)-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]succinamide |
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CAS Registry Number | 81608-30-2 |
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SMILES | CSCC[C@@H](NC(=O)C(CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](CC(N)=O)NC(=O)CN)C(C)C)C(N)=O |
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InChI Identifier | InChI=1S/C50H73N17O11S/c1-25(2)13-34(46(74)63-33(43(53)71)11-12-79-6)64-47(75)36(15-29-20-54-23-58-29)62-41(70)22-57-50(78)42(26(3)4)67-44(72)27(5)60-45(73)35(14-28-19-56-32-10-8-7-9-31(28)32)65-48(76)37(16-30-21-55-24-59-30)66-49(77)38(17-39(52)68)61-40(69)18-51/h7-10,19-21,23-27,33-38,42,56H,11-18,22,51H2,1-6H3,(H2,52,68)(H2,53,71)(H,54,58)(H,55,59)(H,57,78)(H,60,73)(H,61,69)(H,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)/t27-,33+,34?,35+,36-,37-,38+,42+/m0/s1 |
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InChI Key | RWBLWXCGQLZKLK-FHOLMIEWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. |
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Kingdom | Organic compounds |
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Super Class | Organic Polymers |
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Class | Polypeptides |
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Sub Class | Not Available |
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Direct Parent | Polypeptides |
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Alternative Parents | |
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Substituents | - Polypeptide
- Alpha peptide
- Histidine or derivatives
- Leucine or derivatives
- Asparagine or derivatives
- Methionine or derivatives
- N-acyl-alpha amino acid or derivatives
- Valine or derivatives
- Alpha-amino acid amide
- Triptan
- Alanine or derivatives
- N-substituted-alpha-amino acid
- Alpha-amino acid or derivatives
- 3-alkylindole
- Indole
- Indole or derivatives
- Benzenoid
- Fatty acyl
- Fatty amide
- Substituted pyrrole
- N-acyl-amine
- Azole
- Heteroaromatic compound
- Imidazole
- Pyrrole
- Amino acid or derivatives
- Carboxamide group
- Secondary carboxylic acid amide
- Primary carboxylic acid amide
- Organoheterocyclic compound
- Azacycle
- Dialkylthioether
- Carboxylic acid derivative
- Sulfenyl compound
- Thioether
- Organic nitrogen compound
- Amine
- Organosulfur compound
- Hydrocarbon derivative
- Carbonyl group
- Primary amine
- Organic oxygen compound
- Primary aliphatic amine
- Organopnictogen compound
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neuromedin C 10V, Positive-QTOF | splash10-0f7x-6921237000-1c6ef9aad67106f77def | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neuromedin C 20V, Positive-QTOF | splash10-0016-9520131000-f0b04f769d012e3b8d6e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neuromedin C 40V, Positive-QTOF | splash10-001c-7930123000-80bd0eadf16a1d23ff7a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neuromedin C 10V, Negative-QTOF | splash10-00kk-9400001001-61504f08135f7b942f4c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neuromedin C 20V, Negative-QTOF | splash10-0002-9100000001-265cab6d89ef346c855f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neuromedin C 40V, Negative-QTOF | splash10-0002-9000001011-4e4363692473c92620b0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neuromedin C 10V, Negative-QTOF | splash10-014i-4900001003-6aca7d6c85d12b023783 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neuromedin C 20V, Negative-QTOF | splash10-0002-9000100001-b2c7fbb21ba57e398a75 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neuromedin C 40V, Negative-QTOF | splash10-0007-9100000001-dbcf46b14107e6b7df6d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neuromedin C 10V, Positive-QTOF | splash10-00di-2900000000-31a7533193c9adad44e9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neuromedin C 20V, Positive-QTOF | splash10-0006-9100000004-e68483238692f5f63272 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neuromedin C 40V, Positive-QTOF | splash10-03dl-9200010036-a316fa50e5d0a5b98af7 | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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