Compounds
ID | Spectrum Quality | Annotated Name |
---|
COMPOUND NPA019973
PROPERTIES
NPAID | NPA019973 |
---|---|
CLUSTER ID | 93 |
NODE ID | 88 |
NAME | Epothilone C5 |
FORMULA | C26H37NO5S |
MOLECULAR WEIGHT (Da) | 475.6510 |
ACCURATE MASS (Da) | 475.2392 |
ORIGIN ORGANISM TYPE | Bacterium |
ORIGIN GENUS | Sorangium |
ORIGIN SPECIES | cellulosum |
InChIKey | MVIPGYRWGVEDHK-DQUVJOKZSA-N |
InChI | InChI=1S/C26H37NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10-11,13,15,18,21-22,24,28,30H,7,9,12,14H2,1-6H3/b10-8-,16-11+,17-13+/t18-,21+,22+,24+/m1/s1 |
SMILES | C[C@@H]1[C@H](/C(=C/CC/C=C\C[C@H](OC(=O)C[C@@H](C(C1=O)(C)C)O)/C(=C/C2=CSC(=N2)C)/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 |