Record Information |
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Version | 2.0 |
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Created at | 2023-08-25 00:02:26 UTC |
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Updated at | 2024-09-03 04:16:54 UTC |
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NP-MRD ID | NP0331779 |
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Natural Product DOI | https://doi.org/10.57994/0852 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | pseudobulbiferamide A |
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Description | Pseudobulbiferamide A belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. pseudobulbiferamide A was first documented in 2023 (PMID: 37713418). Based on a literature review very few articles have been published on pseudobulbiferamide A. |
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Structure | C\C=C(/NC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C1=NC(=CS1)C(=O)N[C@@H](CCC(N)=O)C(O)=O InChI=1S/C35H47N11O10S/c1-2-20(44-35(56)45-23(33(54)55)16-19-8-4-3-5-9-19)28(49)40-17-27(48)41-21(10-6-14-39-34(37)38)31(51)46-15-7-11-25(46)30-43-24(18-57-30)29(50)42-22(32(52)53)12-13-26(36)47/h2-5,8-9,18,21-23,25H,6-7,10-17H2,1H3,(H2,36,47)(H,40,49)(H,41,48)(H,42,50)(H,52,53)(H,54,55)(H4,37,38,39)(H2,44,45,56)/b20-2-/t21-,22-,23-,25-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C35H47N11O10S |
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Average Mass | 813.8900 Da |
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Monoisotopic Mass | 813.32281 Da |
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IUPAC Name | (2S)-2-({2-[(2S)-1-[(2S)-5-carbamimidamido-2-{2-[(2Z)-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)but-2-enamido]acetamido}pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl}formamido)-4-carbamoylbutanoic acid |
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Traditional Name | (2S)-2-({2-[(2S)-1-[(2S)-5-carbamimidamido-2-{2-[(2Z)-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)but-2-enamido]acetamido}pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl}formamido)-4-carbamoylbutanoic acid |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(/NC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C1=NC(=CS1)C(=O)N[C@@H](CCC(N)=O)C(O)=O |
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InChI Identifier | InChI=1S/C35H47N11O10S/c1-2-20(44-35(56)45-23(33(54)55)16-19-8-4-3-5-9-19)28(49)40-17-27(48)41-21(10-6-14-39-34(37)38)31(51)46-15-7-11-25(46)30-43-24(18-57-30)29(50)42-22(32(52)53)12-13-26(36)47/h2-5,8-9,18,21-23,25H,6-7,10-17H2,1H3,(H2,36,47)(H,40,49)(H,41,48)(H,42,50)(H,52,53)(H,54,55)(H4,37,38,39)(H2,44,45,56)/b20-2-/t21-,22-,23-,25-/m0/s1 |
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InChI Key | FHZNFZPPFQDZAE-MKPBVODGSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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HSQC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2023-08-25 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2023-08-25 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2023-08-25 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2023-08-25 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2023-08-25 | View Spectrum | FAILED_TO_DETECT NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2023-08-25 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2023-08-25 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2024-05-11 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2023-08-25 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2023-08-25 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2023-08-25 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2023-08-25 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2023-08-25 | View Spectrum | FAILED_TO_DETECT NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2023-08-25 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2023-08-25 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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sp. MKSA007 | | |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. |
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Kingdom | Organic compounds |
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Super Class | Organic Polymers |
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Class | Polypeptides |
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Sub Class | Not Available |
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Direct Parent | Polypeptides |
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Alternative Parents | |
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Substituents | - Polypeptide
- Alpha peptide
- Phenylalanine or derivatives
- Arginine or derivatives
- Glutamine or derivatives
- N-acyl-l-alpha-amino acid
- N-carbamoyl-alpha-amino acid or derivatives
- N-carbamoyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- N-acyl-l-glutamine
- Alpha-amino acid amide
- Amphetamine or derivatives
- Alpha-amino acid or derivatives
- N-substituted-alpha-amino acid
- Thiazolecarboxylic acid or derivatives
- Thiazolecarboxamide
- N-acylpyrrolidine
- Heterocyclic fatty acid
- Branched fatty acid
- 2,4-disubstituted 1,3-thiazole
- Fatty acyl
- Benzenoid
- N-acyl-amine
- Fatty amide
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Heteroaromatic compound
- Thiazole
- Tertiary carboxylic acid amide
- Pyrrolidine
- Azole
- Carbonic acid derivative
- Imidothioester
- Guanidine
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Sulfenyl compound
- Carboximidamide
- Imidothioic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Imine
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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