Compounds
ID | Spectrum Quality | Annotated Name |
---|
COMPOUND NPA016481
PROPERTIES
NPAID | NPA016481 |
---|---|
CLUSTER ID | 93 |
NODE ID | 88 |
NAME | Epothilone C8 |
FORMULA | C25H37NO5S |
MOLECULAR WEIGHT (Da) | 463.6400 |
ACCURATE MASS (Da) | 463.2392 |
ORIGIN ORGANISM TYPE | Bacterium |
ORIGIN GENUS | Sorangium |
ORIGIN SPECIES | cellulosum |
InChIKey | SZLNOQJINZWMEH-LDULZZTDSA-N |
InChI | InChI=1S/C25H37NO5S/c1-16-10-8-6-7-9-11-20(13-12-19-15-32-18(3)26-19)31-22(28)14-21(27)25(4,5)24(30)17(2)23(16)29/h7,9,12-13,15-17,20-21,23,27,29H,6,8,10-11,14H2,1-5H3/b9-7-,13-12+/t16?,17-,20+,21+,23+/m1/s1 |
SMILES | C[C@@H]1[C@H](C(CCC/C=C\C[C@H](OC(=O)C[C@@H](C(C1=O)(C)C)O)/C=C/C2=CSC(=N2)C)C)O |
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 |