Compounds
ID | Spectrum Quality | Annotated Name |
---|
COMPOUND NPA005518
PROPERTIES
NPAID | NPA005518 |
---|---|
CLUSTER ID | 93 |
NODE ID | 88 |
NAME | 4-desmethylepothilone D |
FORMULA | C26H39NO5S |
MOLECULAR WEIGHT (Da) | 477.6670 |
ACCURATE MASS (Da) | 477.2549 |
ORIGIN ORGANISM TYPE | Bacterium |
ORIGIN GENUS | Sorangium |
ORIGIN SPECIES | cellulosum |
InChIKey | PPADMZQKLQKZMX-NJBAOKSHSA-N |
InChI | InChI=1S/C26H39NO5S/c1-15-8-7-9-16(2)25(30)19(5)26(31)18(4)22(28)13-24(29)32-23(11-10-15)17(3)12-21-14-33-20(6)27-21/h10,12,14,16,18-19,22-23,25,28,30H,7-9,11,13H2,1-6H3/b15-10-,17-12+/t16-,18?,19+,22-,23-,25-/m0/s1 |
SMILES | C[C@H]1CCC/C(=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)C)O)/C(=C/C2=CSC(=N2)C)/C)/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 |