Compounds
ID | Spectrum Quality | Annotated Name |
---|---|---|
CCMSLIB00000478589 | Gold | 1 |
COMPOUND NPA000105
PROPERTIES
NPAID | NPA000105 |
---|---|
CLUSTER ID | 93 |
NODE ID | 88 |
NAME | Epothilone E |
FORMULA | C26H39NO7S |
MOLECULAR WEIGHT (Da) | 509.6650 |
ACCURATE MASS (Da) | 509.2447 |
ORIGIN ORGANISM TYPE | Bacterium |
ORIGIN GENUS | Sorangium |
ORIGIN SPECIES | cellulosum |
InChIKey | FCCNKYGSMOSYPV-OKOHHBBGSA-N |
InChI | InChI=1S/C26H39NO7S/c1-14-7-6-8-18-20(33-18)10-19(15(2)9-17-13-35-22(12-28)27-17)34-23(30)11-21(29)26(4,5)25(32)16(3)24(14)31/h9,13-14,16,18-21,24,28-29,31H,6-8,10-12H2,1-5H3/b15-9+/t14-,16+,18+,19-,20-,21-,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)CO)/C |
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 |