Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA002229
PROPERTIES
| NPAID | NPA002229 |
|---|---|
| CLUSTER ID | 1344 |
| NODE ID | 572 |
| NAME | Brasilinolide C |
| FORMULA | C49H88O20 |
| MOLECULAR WEIGHT (Da) | 997.2230 |
| ACCURATE MASS (Da) | 996.5869 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Nocardia |
| ORIGIN SPECIES | brasiliensis |
| InChIKey | GCFWHLMSTULBNF-WRVUTUOTSA-N |
| InChI | InChI=1S/C49H88O20/c1-23-14-15-32(52)18-33(53)16-31(51)11-9-13-40(59)67-45(26(4)43(61)25(3)42(60)24(2)28(6)65-41-21-37(56)44(62)29(7)66-41)27(5)46-47(68-46)36(55)12-8-10-30(50)17-34(54)19-35-20-38(57)48(63)49(64,69-35)22-39(23)58/h9,13,23-39,41-48,50-58,60-64H,8,10-12,14-22H2,1-7H3/b13-9+/t23-,24+,25-,26+,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,37+,38+,39-,41-,42+,43+,44-,45-,46+,47+,48-,49+/m1/s1 |
| SMILES | C[C@@H]1CC[C@@H](C[C@H](C[C@H](C/C=C/C(=O)O[C@@H]([C@H]([C@H]2[C@@H](O2)[C@H](CCC[C@H](C[C@@H](C[C@@H]3C[C@@H]([C@H]([C@@](O3)(C[C@H]1O)O)O)O)O)O)O)C)[C@@H](C)[C@H]([C@H](C)[C@H]([C@@H](C)[C@H](C)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O)O)O)O)O)O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Komatsu, Kazusei; Tsuda, Masashi; Tanaka, Yasushi; Mikami, Yuzuru; Kobayashi, Jun'ichi Absolute stereochemistry of immunosuppressive macrolide brasilinolide A and its new congener brasilinolide C Journal of Organic Chemistry 2004 69 (5) 1535-1541. | ||
|---|---|---|---|
| DOI | 10.1021/jo035773v | PMID | 14987008 |
