Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00000478581 | Gold | 1 |
COMPOUND NPA006085
PROPERTIES
| NPAID | NPA006085 |
|---|---|
| CLUSTER ID | 93 |
| NODE ID | 88 |
| NAME | Epothilone B |
| FORMULA | C27H41NO6S |
| MOLECULAR WEIGHT (Da) | 507.6930 |
| ACCURATE MASS (Da) | 507.2655 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Sorangium |
| ORIGIN SPECIES | cellulosum |
| InChIKey | QXRSDHAAWVKZLJ-PVYNADRNSA-N |
| InChI | InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 |
| SMILES | C[C@H]1CCC[C@@]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)C)/C)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Höfle, Gerhard; Bedorf, Norbert; Steinmetz, Heinrich; Schomburg, Dietmar; Gerth, Klaus; Reichenbach, Hans Epothilone A and B-Novel 16-Membered Macrolides with Cytotoxic Activity: Isolation, Crystal Structure, and Conformation in Solution Angewandte Chemie International Edition 1996 35 (13-14) 1567-1569. | ||
|---|---|---|---|
| DOI | 10.1002/anie.199615671 | PMID | 25855820 |
