Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:51:43 UTC |
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Updated at | 2022-09-06 22:51:43 UTC |
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NP-MRD ID | NP0239294 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-methyl-n-[(2r)-1-oxo-1-{[(5r,6e,8e,10e,13s,14s,15r,16e)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]butanimidic acid |
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Description | 3-Methyl-N-[(2R)-1-oxo-1-{[(5R,6E,8E,10E,13S,14S,15R,16E)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]Tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]butanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. 3-methyl-n-[(2r)-1-oxo-1-{[(5r,6e,8e,10e,13s,14s,15r,16e)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]butanimidic acid is found in Streptomyces seoulensis. Based on a literature review very few articles have been published on 3-methyl-N-[(2R)-1-oxo-1-{[(5R,6E,8E,10E,13S,14S,15R,16E)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]Tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]butanimidic acid. |
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Structure | CO[C@@H]1CC(O)=NC2=C(O)C(CC\C=C(C)\[C@H](O)[C@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C(O)CC(C)C)=CC(O)=C2 InChI=1S/C34H48N2O8/c1-21(2)17-30(38)35-24(5)34(42)44-29-16-11-9-7-8-10-15-27(43-6)20-31(39)36-28-19-26(37)18-25(33(28)41)14-12-13-22(3)32(40)23(29)4/h7-11,13,15,18-19,21,23-24,27,29,32,37,40-41H,12,14,16-17,20H2,1-6H3,(H,35,38)(H,36,39)/b8-7+,11-9+,15-10+,22-13+/t23-,24-,27+,29+,32+/m1/s1 |
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Synonyms | Value | Source |
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3-Methyl-N-[(2R)-1-oxo-1-{[(5R,6E,8E,10E,13S,14S,15R,16E)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]butanimidate | Generator |
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Chemical Formula | C34H48N2O8 |
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Average Mass | 612.7640 Da |
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Monoisotopic Mass | 612.34107 Da |
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IUPAC Name | 3-methyl-N-[(2R)-1-oxo-1-{[(5R,6E,8E,10E,13S,14S,15R,16E)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]butanimidic acid |
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Traditional Name | 3-methyl-N-[(2R)-1-oxo-1-{[(5R,6E,8E,10E,13S,14S,15R,16E)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]butanimidic acid |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1CC(O)=NC2=C(O)C(CC\C=C(C)\[C@H](O)[C@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C(O)CC(C)C)=CC(O)=C2 |
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InChI Identifier | InChI=1S/C34H48N2O8/c1-21(2)17-30(38)35-24(5)34(42)44-29-16-11-9-7-8-10-15-27(43-6)20-31(39)36-28-19-26(37)18-25(33(28)41)14-12-13-22(3)32(40)23(29)4/h7-11,13,15,18-19,21,23-24,27,29,32,37,40-41H,12,14,16-17,20H2,1-6H3,(H,35,38)(H,36,39)/b8-7+,11-9+,15-10+,22-13+/t23-,24-,27+,29+,32+/m1/s1 |
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InChI Key | HUUPADRNVAFGEB-IJJRSTSHSA-N |
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Experimental Spectra |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) 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 and derivatives |
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Alternative Parents | |
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Substituents | - N-acyl-alpha amino acid or derivatives
- Alpha-amino acid ester
- Alanine or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Cyclic carboximidic acid
- Secondary alcohol
- Carboxylic acid ester
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Polyol
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- 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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