Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 10:18:53 UTC |
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Updated at | 2022-09-07 10:18:53 UTC |
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NP-MRD ID | NP0248174 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid |
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Description | Topostin b553 belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Thus, topostin B553 is considered to be a fatty amide. It was first documented in 2022 (PMID: 36088584). Based on a literature review a significant number of articles have been published on Topostin b553 (PMID: 36088583) (PMID: 36088582) (PMID: 36088581) (PMID: 36088580). |
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Structure | CCCCCCCCCCCCC[C@H](CC(O)=NCC(O)=O)OC(=O)CCCCCCCCCCCC(C)C InChI=1S/C33H63NO5/c1-4-5-6-7-8-9-10-13-16-19-22-25-30(27-31(35)34-28-32(36)37)39-33(38)26-23-20-17-14-11-12-15-18-21-24-29(2)3/h29-30H,4-28H2,1-3H3,(H,34,35)(H,36,37)/t30-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H63NO5 |
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Average Mass | 553.8690 Da |
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Monoisotopic Mass | 553.47062 Da |
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IUPAC Name | 2-{[(3R)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid |
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Traditional Name | {[(3R)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCC[C@H](CC(O)=NCC(O)=O)OC(=O)CCCCCCCCCCCC(C)C |
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InChI Identifier | InChI=1S/C33H63NO5/c1-4-5-6-7-8-9-10-13-16-19-22-25-30(27-31(35)34-28-32(36)37)39-33(38)26-23-20-17-14-11-12-15-18-21-24-29(2)3/h29-30H,4-28H2,1-3H3,(H,34,35)(H,36,37)/t30-/m1/s1 |
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InChI Key | HGZNYJPHHPDUFK-SSEXGKCCSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. |
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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 | N-acyl-alpha amino acids |
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Alternative Parents | |
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Substituents | - N-acyl-alpha-amino acid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty amide
- N-acyl-amine
- Fatty acyl
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid ester
- Carboxylic acid
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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General References | - Hofer RN, Lin A, House BC, Purvis CN, Harris BJ, Symes SJK, Giles DK: Exogenous polyunsaturated fatty acids (PUFAs) influence permeability, antimicrobial peptide resistance, biofilm formation and membrane phospholipid structure in an A-layer and non-A-layer strain of Aeromonas salmonicida. J Fish Dis. 2022 Sep 11. doi: 10.1111/jfd.13715. [PubMed:36088584 ]
- Pearson RA, Wicha SG, Okour M: Drug Combination Modeling: Methods and Applications in Drug Development. J Clin Pharmacol. 2022 Aug 17. doi: 10.1002/jcph.2128. [PubMed:36088583 ]
- Li F, Liu H, Zhang D, Ma Y, Zhu B: Metabolic plasticity and regulation of T cell exhaustion. Immunology. 2022 Sep 11. doi: 10.1111/imm.13575. [PubMed:36088582 ]
- Venema A, Peeks F, Rossi A, Jager EA, Derks TGJ: Towards values-based healthcare for inherited metabolic disorders: An overview of current practices for persons with liver glycogen storage disease and fatty acid oxidation disorders. J Inherit Metab Dis. 2022 Sep 11. doi: 10.1002/jimd.12555. [PubMed:36088581 ]
- Wilinski J, Skwarek A, Borek R, Chukwu O, Ciuk K, Stolarz-Skrzypek K, Rajzer M: Subcostal echocardiographic assessment of tricuspid annular kick (SEATAK) - a novel independent predictor of 30-day mortality in patients with acute pulmonary embolism. Kardiol Pol. 2022 Sep 11. pii: VM/OJS/J/91825. doi: 10.33963/KP.a2022.0213. [PubMed:36088580 ]
- LOTUS database [Link]
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