Compounds
ID | Spectrum Quality | Annotated Name |
---|
COMPOUND NPA014651
PROPERTIES
NPAID | NPA014651 |
---|---|
CLUSTER ID | 93 |
NODE ID | 88 |
NAME | Epothilone D |
FORMULA | C27H41NO5S |
MOLECULAR WEIGHT (Da) | 491.6940 |
ACCURATE MASS (Da) | 491.2705 |
ORIGIN ORGANISM TYPE | Bacterium |
ORIGIN GENUS | Sorangium |
ORIGIN SPECIES | cellulosum |
InChIKey | XOZIUKBZLSUILX-GIQCAXHBSA-N |
InChI | InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,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)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 |