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 00:11:05 UTC |
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Update Date | 2021-09-14 15:45:02 UTC |
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HMDB ID | HMDB0012984 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Kinetensin 1-7 |
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Description | Kinetensin 1-7, also known as 1-7-kinetensin or KT(1-7), belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on Kinetensin 1-7. |
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Structure | CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)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 InChI=1S/C41H65N15O9/c1-4-22(2)32(42)37(62)51-23(3)33(58)52-27(8-5-15-48-40(43)44)34(59)53-28(9-6-16-49-41(45)46)35(60)54-29(19-25-20-47-21-50-25)38(63)56-17-7-10-31(56)36(61)55-30(39(64)65)18-24-11-13-26(57)14-12-24/h11-14,20-23,27-32,57H,4-10,15-19,42H2,1-3H3,(H,47,50)(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,61)(H,64,65)(H4,43,44,48)(H4,45,46,49)/t22-,23-,27-,28-,29-,30-,31-,32-/m0/s1 |
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Synonyms | Value | Source |
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(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}-1-hydroxypropylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoate | HMDB | 1-7-Kinetensin | HMDB | KT(1-7) | HMDB |
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Chemical Formula | C41H65N15O9 |
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Average Molecular Weight | 912.067 |
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Monoisotopic Molecular Weight | 911.508968733 |
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IUPAC Name | (2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid |
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Traditional Name | (2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid |
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CAS Registry Number | 138482-57-2 |
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SMILES | CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)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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InChI Identifier | InChI=1S/C41H65N15O9/c1-4-22(2)32(42)37(62)51-23(3)33(58)52-27(8-5-15-48-40(43)44)34(59)53-28(9-6-16-49-41(45)46)35(60)54-29(19-25-20-47-21-50-25)38(63)56-17-7-10-31(56)36(61)55-30(39(64)65)18-24-11-13-26(57)14-12-24/h11-14,20-23,27-32,57H,4-10,15-19,42H2,1-3H3,(H,47,50)(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,61)(H,64,65)(H4,43,44,48)(H4,45,46,49)/t22-,23-,27-,28-,29-,30-,31-,32-/m0/s1 |
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InChI Key | QMQIVQMAYCBWNH-GIGALADGSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. |
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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 | Peptides |
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Alternative Parents | |
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Substituents | - Alpha peptide
- Tyrosine or derivatives
- Phenylalanine or derivatives
- Histidine or derivatives
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Alpha-amino acid amide
- 3-phenylpropanoic-acid
- Amphetamine or derivatives
- Alpha-amino acid or derivatives
- N-acylpyrrolidine
- Imidazolyl carboxylic acid derivative
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Tertiary carboxylic acid amide
- Pyrrolidine
- Imidazole
- Azole
- Amino acid
- Guanidine
- Carboxamide group
- Amino acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Imine
- Carbonyl group
- 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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Physiological effect | Not Available |
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Disposition | Not Available |
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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 - Kinetensin 1-7 10V, Positive-QTOF | splash10-06ri-7911200262-c0e790fdf26e4f84fd82 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kinetensin 1-7 20V, Positive-QTOF | splash10-052u-9600000000-aa73ec4c63f1461842ed | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kinetensin 1-7 40V, Positive-QTOF | splash10-05p9-9300000000-7d2966dacfdce2ab3b11 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kinetensin 1-7 10V, Negative-QTOF | splash10-02t9-1000000191-1efb38d0f6b39aa1aad6 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kinetensin 1-7 20V, Negative-QTOF | splash10-0a7i-4110122390-bbca4e6a541345e461a5 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kinetensin 1-7 40V, Negative-QTOF | splash10-055f-9511310410-bd2eac497bf48dede4a5 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kinetensin 1-7 10V, Negative-QTOF | splash10-03di-0000000149-ded3123165154c3369a2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kinetensin 1-7 20V, Negative-QTOF | splash10-000x-4000000920-edd3f944d7bb44c4a05c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kinetensin 1-7 40V, Negative-QTOF | splash10-000x-9234220300-f3e7281e3d0ac12a3545 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kinetensin 1-7 10V, Positive-QTOF | splash10-03dj-0000000967-83adcd8bccc2e6927e1b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kinetensin 1-7 20V, Positive-QTOF | splash10-0159-9000010510-b4ca0bf16090a35c9121 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kinetensin 1-7 40V, Positive-QTOF | splash10-05mo-9100021000-aa333e021d1a5fd941ad | 2021-09-24 | 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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