Compounds
ID | Spectrum Quality | Annotated Name |
---|
COMPOUND NPA007104
PROPERTIES
NPAID | NPA007104 |
---|---|
CLUSTER ID | 93 |
NODE ID | 88 |
NAME | Epothilone B10 |
FORMULA | C28H43NO6S |
MOLECULAR WEIGHT (Da) | 521.7200 |
ACCURATE MASS (Da) | 521.2811 |
ORIGIN ORGANISM TYPE | Bacterium |
ORIGIN GENUS | Sorangium |
ORIGIN SPECIES | cellulosum |
InChIKey | FBHLXXMDOGRQOQ-GPTRSRDWSA-N |
InChI | InChI=1S/C28H43NO6S/c1-8-23-29-19(15-36-23)12-17(3)20-13-22-28(7,35-22)11-9-10-16(2)25(32)18(4)26(33)27(5,6)21(30)14-24(31)34-20/h12,15-16,18,20-22,25,30,32H,8-11,13-14H2,1-7H3/b17-12+/t16-,18+,20-,21-,22-,25-,28+/m0/s1 |
SMILES | CCC1=NC(=CS1)/C=C(\C)/[C@@H]2C[C@H]3[C@](O3)(CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)O2)O)(C)C)C)O)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 |