Compounds
ID | Spectrum Quality | Annotated Name |
---|
COMPOUND NPA005373
PROPERTIES
NPAID | NPA005373 |
---|---|
CLUSTER ID | 93 |
NODE ID | 88 |
NAME | Epothilone A9 |
FORMULA | C26H39NO7S |
MOLECULAR WEIGHT (Da) | 509.6650 |
ACCURATE MASS (Da) | 509.2447 |
ORIGIN ORGANISM TYPE | Bacterium |
ORIGIN GENUS | Sorangium |
ORIGIN SPECIES | cellulosum |
InChIKey | XSZHNNYJIPRFJZ-MSYOXSAWSA-N |
InChI | InChI=1S/C26H39NO7S/c1-14-7-6-8-19-21(33-19)10-20(17(12-28)9-18-13-35-16(3)27-18)34-23(30)11-22(29)26(4,5)25(32)15(2)24(14)31/h9,13-15,19-22,24,28-29,31H,6-8,10-12H2,1-5H3/b17-9+/t14-,15+,19+,20-,21-,22-,24-/m0/s1 |
SMILES | C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/CO |
ORIGINAL ISOLATION REFERENCE
CITATION | Hardt; Steinmetz; Gerth; Sasse; Reichenbach; Hoefle New natural epothilones from Sorangium cellulosum, strains So ce90/B2 and So ce90/D13: Isolation, structure elucidation, and SAR studies Journal of Natural Products 2001 64 (7) 847-856. | ||
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DOI | 10.1021/np000629f | PMID | 11473410 |