| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2025-08-03 11:45:46 UTC |
|---|
| Updated at | 2025-09-29 03:35:13 UTC |
|---|
| NP-MRD ID | NP0351403 |
|---|
| Natural Product DOI | https://doi.org/10.57994/4444 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | angucystemycin A(1) |
|---|
| Description | Based on a literature review very few articles have been published on angucystemycin A(1). |
|---|
| Structure | [H]C12C(O)C3=CC=CC(OC)=C3C(O)C1(O)C(CC1=C2C(=O)CC(C)C1)SCC(NC(C)=O)C(O)=O InChI=1/C25H31NO8S/c1-11-7-13-9-18(35-10-15(24(31)32)26-12(2)27)25(33)21(19(13)16(28)8-11)22(29)14-5-4-6-17(34-3)20(14)23(25)30/h4-6,11,15,18,21-23,29-30,33H,7-10H2,1-3H3,(H,26,27)(H,31,32) |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C25H31NO8S |
|---|
| Average Mass | 505.5800 Da |
|---|
| Monoisotopic Mass | 505.17704 Da |
|---|
| IUPAC Name | 3-[(6a,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-1,2,3,4,5,6,6a,7,12,12a-decahydrotetraphen-6-yl)sulfanyl]-2-acetamidopropanoic acid |
|---|
| Traditional Name | 3-[(6a,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,3,4,5,6,7,12,12a-octahydrotetraphen-6-yl)sulfanyl]-2-acetamidopropanoic acid |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | [H]C12C(O)C3=CC=CC(OC)=C3C(O)C1(O)C(CC1=C2C(=O)CC(C)C1)SCC(NC(C)=O)C(O)=O |
|---|
| InChI Identifier | InChI=1/C25H31NO8S/c1-11-7-13-9-18(35-10-15(24(31)32)26-12(2)27)25(33)21(19(13)16(28)8-11)22(29)14-5-4-6-17(34-3)20(14)23(25)30/h4-6,11,15,18,21-23,29-30,33H,7-10H2,1-3H3,(H,26,27)(H,31,32) |
|---|
| InChI Key | CDEHUOYEHRXSHE-UHFFFAOYNA-N |
|---|
| Experimental Spectra |
|---|
|
| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
|---|
| COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, D2O, experimental) | 18238610490@163.com | Not Available | Ruijie Huang | 2025-08-03 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental) | 18238610490@163.com | Not Available | Ruijie Huang | 2025-08-03 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C5D5N, experimental) | 18238610490@163.com | Not Available | Ruijie Huang | 2025-08-03 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | 18238610490@163.com | Not Available | Ruijie Huang | 2025-08-03 | View Spectrum | | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | 18238610490@163.com | Not Available | Ruijie Huang | 2025-08-03 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | 18238610490@163.com | Not Available | Ruijie Huang | 2025-08-03 | View Spectrum | | 1D_DEPT NMR | 13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental) | 18238610490@163.com | Not Available | Ruijie Huang | 2025-08-03 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | 18238610490@163.com | Not Available | Ruijie Huang | 2025-08-03 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C5D5N, experimental) | 18238610490@163.com | Not Available | Ruijie Huang | 2025-08-03 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental) | 18238610490@163.com | Not Available | Ruijie Huang | 2025-08-03 | View Spectrum |
| | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| | Chemical Shift Submissions |
|---|
|
| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 1D NMR | 13C NMR Spectrum (1D, 150.0, C2D6OS, simulated) | 18238610490@163.com | Not Available | Ruijie Huang | 2025-08-03 | View Spectrum |
| | Species |
|---|
| Species of Origin | Not Available |
|---|
| Chemical Taxonomy |
|---|
| Classification | Not classified |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|