Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA018131
PROPERTIES
| NPAID | NPA018131 |
|---|---|
| CLUSTER ID | 5990 |
| NODE ID | 4198 |
| NAME | Chelocardin |
| FORMULA | C22H21NO7 |
| MOLECULAR WEIGHT (Da) | 411.4100 |
| ACCURATE MASS (Da) | 411.1318 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Nocardia |
| ORIGIN SPECIES | sulphurea |
| InChIKey | LUYXWZOOMKBUMB-KGFDFFDMSA-N |
| InChI | InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,25-26,28,30H,6,23H2,1-3H3/t12-,16+,22+/m1/s1 |
| SMILES | CC(=O)C1=C(O)[C@]2(O)C(=O)C3=C(C[C@@H]2[C@H](N)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Mitscher, L A; Juvarkar, J V; Rosenbrook, W; Andres, W W; Schenk, J; Egan, R S Structure of chelocardin, a novel tetracycline antibiotic Journal of the American Chemical Society 1970 92 (20) 6070-6071. | ||
|---|---|---|---|
| DOI | 10.1021/ja00723a049 | PMID | 5459200 |
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | CC1=C(C2=C(C=C1)C(=C3C[C@H]4[C@H](C(=O)C(=C([C@]4(C(=O)C3=C2O)O)O)C(=O)C)N)C)O | Mitscher, L A; Juvarkar, J V; Rosenbrook, W; Andres, W W; Schenk, J; Egan, R S Structure of chelocardin, a novel tetracycline antibiotic Journal of the American Chemical Society 1970 92 (20) 6070-6071. DOI: 10.1021/ja00723a049 PMID: 5459200 | ||
| 2 | CC(=O)C1=C(O)[C@]2(O)C(=O)C3=C(C[C@@H]2[C@H](N)C1=O)C(C)=C1C=CC(C)=C(O)C1=C3O | Sikandar, Asfandyar; Popoff, Alexander; Jumde, Ravindra P; Mándi, Attila; Kaur, Amninder; Elgaher, Walid A M; Rosenberger, Lara; Hüttel, Stephan; Jansen, Rolf; Hunter, Maja; Köhnke, Jesko; Hirsch, Anna K H; Kurtán, Tibor; Müller, Rolf Revision of the Absolute Configurations of Chelocardin and Amidochelocardin. Angewandte Chemie International Edition 2023 62 (40) e202306437. DOI: 10.1002/anie.202306437 PMID: 37466921 | ||
