Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA001718
PROPERTIES
| NPAID | NPA001718 |
|---|---|
| CLUSTER ID | 92 |
| NODE ID | 87 |
| NAME | Epothilone D1 |
| FORMULA | C29H45NO5S |
| MOLECULAR WEIGHT (Da) | 519.7480 |
| ACCURATE MASS (Da) | 519.3018 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Sorangium |
| ORIGIN SPECIES | cellulosum, strain So ce90/B2 |
| InChIKey | LUSOGNSOTZPASB-MHIRMNDESA-N |
| InChI | InChI=1S/C29H45NO5S/c1-17-9-8-10-18(2)13-20(4)28(33)22(6)29(34)21(5)25(31)15-27(32)35-26(12-11-17)19(3)14-24-16-36-23(7)30-24/h11,14,16,18,20-22,25-26,28,31,33H,8-10,12-13,15H2,1-7H3/b17-11-,19-14+/t18?,20-,21?,22+,25-,26-,28-/m0/s1 |
| SMILES | C[C@H]1CC(CCC/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)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. | ||
|---|---|---|---|
| DOI | 10.1021/np000629f | PMID | 11473410 |
