Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 01:52:15 UTC |
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Update date | 2018-05-28 18:38:27 UTC |
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Primary ID | FDB029233 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Kinetensin 4-7 |
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Description | Kinetensin 4-7 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. Kinetensin 4-7 is a very strong basic compound (based on its pKa). |
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CAS Number | 138482-56-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C26H37N9O6 |
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IUPAC name | (2R)-2-{[(2R)-1-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid |
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InChI Identifier | InChI=1S/C26H37N9O6/c27-18(3-1-9-31-26(28)29)22(37)33-19(12-16-13-30-14-32-16)24(39)35-10-2-4-21(35)23(38)34-20(25(40)41)11-15-5-7-17(36)8-6-15/h5-8,13-14,18-21,36H,1-4,9-12,27H2,(H,30,32)(H,33,37)(H,34,38)(H,40,41)(H4,28,29,31)/t18-,19+,20-,21-/m1/s1 |
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InChI Key | NKRLKOMBOSWILK-PLACYPQZSA-N |
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Isomeric SMILES | N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1=CC=C(O)C=C1)C(O)=O |
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Average Molecular Weight | 571.6287 |
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Monoisotopic Molecular Weight | 571.286679961 |
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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
- Histidine or derivatives
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Proline or derivatives
- Alpha-amino acid amide
- 3-phenylpropanoic-acid
- Alpha-amino acid or derivatives
- Amphetamine or derivatives
- N-acylpyrrolidine
- Imidazolyl carboxylic acid derivative
- Pyrrolidine carboxylic acid or derivatives
- Pyrrolidine-2-carboxamide
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Fatty acyl
- Fatty amide
- N-acyl-amine
- Benzenoid
- Pyrrolidine
- Heteroaromatic compound
- Azole
- Tertiary carboxylic acid amide
- Imidazole
- Amino acid or derivatives
- Amino acid
- Secondary carboxylic acid amide
- Carboxamide group
- Guanidine
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Monocarboxylic acid or derivatives
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Organic oxide
- Primary amine
- Primary aliphatic amine
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- 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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Ontology | No ontology term |
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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 | Kinetensin 4-7, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052f-9433310000-afd7e319493b370d3d45 | Spectrum | Predicted GC-MS | Kinetensin 4-7, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002o-9232301000-f2954d48d2d46de6bcc3 | 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 | splash10-05di-1822090000-71ed2f04323b9b61683a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03fr-3921010000-b0958a4b357dd6df3911 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03fr-9410000000-a8533f88e92b3a6db9f3 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00b9-1000390000-5dc518df3845c0a4f0e4 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a7i-9531680000-76f520b312bac04a6fc4 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a5c-9520000000-08f33228516c48093416 | 2017-09-01 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30776669 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 53481567 |
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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 | HMDB12986 |
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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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