Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 03:12:29 UTC |
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Updated at | 2022-09-09 03:12:29 UTC |
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NP-MRD ID | NP0278247 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3,12-dibenzyl-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-27-(sec-butyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-21-yl}acetic acid |
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Description | 2-[3,12-Dibenzyl-27-(butan-2-yl)-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]Tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. {3,12-dibenzyl-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-27-(sec-butyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-21-yl}acetic acid is found in Sagina japonica. 2-[3,12-Dibenzyl-27-(butan-2-yl)-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]Tritriaconta-4,13,22,25,28-pentaen-21-yl]acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C(CC(O)=O)NC(=O)C(CC2=CC=C(O)C=C2)NC1=O InChI=1S/C52H64N8O11/c1-3-31(2)44-49(68)53-36(27-34-20-22-35(61)23-21-34)45(64)54-39(30-43(62)63)52(71)59-25-11-18-41(59)47(66)55-37(28-32-13-6-4-7-14-32)50(69)58-24-10-17-40(58)46(65)56-38(29-33-15-8-5-9-16-33)51(70)60-26-12-19-42(60)48(67)57-44/h4-9,13-16,20-23,31,36-42,44,61H,3,10-12,17-19,24-30H2,1-2H3,(H,53,68)(H,54,64)(H,55,66)(H,56,65)(H,57,67)(H,62,63) |
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Synonyms | Value | Source |
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2-[3,12-Dibenzyl-27-(butan-2-yl)-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0,.0,]tritriaconta-4,13,22,25,28-pentaen-21-yl]acetate | Generator | 2-[3,12-Dibenzyl-27-(butan-2-yl)-5,14,23,26,29-pentahydroxy-24-[(4-hydroxyphenyl)methyl]-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-21-yl]acetate | Generator |
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Chemical Formula | C52H64N8O11 |
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Average Mass | 977.1290 Da |
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Monoisotopic Mass | 976.46945 Da |
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IUPAC Name | 2-[3,12-dibenzyl-27-(butan-2-yl)-24-[(4-hydroxyphenyl)methyl]-2,5,11,14,20,23,26,29-octaoxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriacontan-21-yl]acetic acid |
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Traditional Name | {3,12-dibenzyl-24-[(4-hydroxyphenyl)methyl]-2,5,11,14,20,23,26,29-octaoxo-27-(sec-butyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriacontan-21-yl}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C(CC(O)=O)NC(=O)C(CC2=CC=C(O)C=C2)NC1=O |
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InChI Identifier | InChI=1S/C52H64N8O11/c1-3-31(2)44-49(68)53-36(27-34-20-22-35(61)23-21-34)45(64)54-39(30-43(62)63)52(71)59-25-11-18-41(59)47(66)55-37(28-32-13-6-4-7-14-32)50(69)58-24-10-17-40(58)46(65)56-38(29-33-15-8-5-9-16-33)51(70)60-26-12-19-42(60)48(67)57-44/h4-9,13-16,20-23,31,36-42,44,61H,3,10-12,17-19,24-30H2,1-2H3,(H,53,68)(H,54,64)(H,55,66)(H,56,65)(H,57,67)(H,62,63) |
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InChI Key | FIXWXXJYESHAJF-UHFFFAOYSA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Peptidomimetics |
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Sub Class | Hybrid peptides |
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Direct Parent | Hybrid peptides |
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Alternative Parents | |
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Substituents | - Cyclic hybrid peptide
- Alpha-amino acid or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Pyrrolidine
- Tertiary carboxylic acid amide
- Cyclic carboximidic acid
- Carboxamide group
- Lactam
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Carboxylic acid derivative
- Carboxylic acid
- Propargyl-type 1,3-dipolar organic compound
- Monocarboxylic acid or derivatives
- Polyol
- Carbonyl group
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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