Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 01:52:39 UTC |
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Update date | 2015-07-21 06:59:40 UTC |
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Primary ID | FDB029252 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Neurotensin 11-13 |
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Description | 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 the 11-13 fragment of neurotensin [HMDB] |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C21H33N3O5 |
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IUPAC name | (2R)-2-[(2S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid |
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InChI Identifier | InChI=1S/C21H33N3O5/c1-5-13(4)18(20(27)23-17(21(28)29)10-12(2)3)24-19(26)16(22)11-14-6-8-15(25)9-7-14/h6-9,12-13,16-18,25H,5,10-11,22H2,1-4H3,(H,23,27)(H,24,26)(H,28,29)/t13?,16-,17-,18+/m1/s1 |
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InChI Key | HVPPEXXUDXAPOM-WOFBESPQSA-N |
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Isomeric SMILES | CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@H](CC(C)C)C(O)=O |
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Average Molecular Weight | 407.5038 |
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Monoisotopic Molecular Weight | 407.242021181 |
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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
- Tyrosine or derivatives
- Phenylalanine or derivatives
- Isoleucine or derivatives
- Proline 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
- Amphetamine or derivatives
- Pyrrolidine carboxylic acid or derivatives
- Pyrrolidine-2-carboxamide
- N-acylpyrrolidine
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Fatty amide
- Benzenoid
- Fatty acyl
- Pyrrolidine
- Tertiary carboxylic acid amide
- Amino acid or derivatives
- Amino acid
- Carboxamide group
- Secondary carboxylic acid amide
- Organoheterocyclic compound
- Azacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Primary aliphatic amine
- Hydrocarbon derivative
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Organic nitrogen compound
- Amine
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | Type | Description | Splash Key | View |
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Predicted GC-MS | Neurotensin 11-13, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-3912000000-dc75daa7f5f0787c6983 | Spectrum | Predicted GC-MS | Neurotensin 11-13, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-4900100000-7509d817b86522047014 | Spectrum | Predicted GC-MS | Neurotensin 11-13, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Neurotensin 11-13, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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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 | splash10-06rm-1955400000-f3d52ee6ef274b948570 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-4920000000-03f1247155187e465e4a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-5900000000-3346a2f263ca121b4b81 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0125900000-b6e3c35da186cfa880cc | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08gr-3956100000-a486cf0bcb6fa8e5c192 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-4920000000-16dd637660d7ff064709 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a59-0940700000-b50b7e35abae7c4b1599 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01sl-3920000000-0a5a71a4303b0b31e6e7 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0296-5900000000-353611c61a934bc135d1 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-06rb-1791400000-d350d4a704221b947fca | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-4940000000-0e7b7b53bf836ee962a7 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-059i-4900000000-ec326099d9ff20d07692 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30776681 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 53481585 |
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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 | HMDB13024 |
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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 | Not Available |
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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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