Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA020330
PROPERTIES
| NPAID | NPA020330 |
|---|---|
| CLUSTER ID | 6465 |
| NODE ID | 4474 |
| NAME | Bryostatin 1 |
| FORMULA | C47H68O17 |
| MOLECULAR WEIGHT (Da) | 905.0440 |
| ACCURATE MASS (Da) | 904.4457 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Endobugula |
| ORIGIN SPECIES | sertula |
| InChIKey | MJQUEDHRCUIRLF-TVIXENOKSA-N |
| InChI | InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1 |
| SMILES | CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Pettit, GR; Herald, CL; Doubek, DL; Herald, DL; Arnold, E; Clardy, J Isolation and structure of bryostatin 1 Journal of the American Chemical Society 1982 104 (24) 6846-6848. | ||
|---|---|---|---|
| DOI | 10.1021/ja00388a092 | PMID | - |
