Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00005436031 | Gold | 3!CCMSLIB00005463855 |
COMPOUND NPA024282
PROPERTIES
| NPAID | NPA024282 |
|---|---|
| CLUSTER ID | 7432 |
| NODE ID | 5083 |
| NAME | Samholide A |
| FORMULA | C96H160O34 |
| MOLECULAR WEIGHT (Da) | 1858.3020 |
| ACCURATE MASS (Da) | 1857.0791 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Phormidium |
| ORIGIN SPECIES | sp. |
| InChIKey | WLZDJBOPVJQGLD-YXPINYNESA-N |
| InChI | InChI=1S/C96H160O34/c1-53-25-31-71(125-95-91(129-93(109)77(103)49-97)89(117-17)83(115-15)51-119-95)43-65-21-19-23-67(123-65)47-79(113-13)60(8)76(102)40-64(100)42-82(62(10)88(108)56(4)30-34-70-46-74(112-12)38-58(6)122-70)128-86(106)36-28-54(2)26-32-72(126-96-92(130-94(110)78(104)50-98)90(118-18)84(116-16)52-120-96)44-66-22-20-24-68(124-66)48-80(114-14)59(7)75(101)39-63(99)41-81(127-85(105)35-27-53)61(9)87(107)55(3)29-33-69-45-73(111-11)37-57(5)121-69/h19-22,25-28,35-36,55-84,87-92,95-104,107-108H,23-24,29-34,37-52H2,1-18H3/b35-27+,36-28+,53-25+,54-26+/t55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76-,77+,78+,79-,80-,81-,82-,83-,84-,87-,88-,89+,90+,91-,92-,95+,96+/m0/s1 |
| SMILES | C[C@@H]1O[C@H](C[C@@H](C1)OC)CC[C@@H]([C@H](O)[C@@H]([C@H]2OC(=O)/C=C/C(=C/C[C@@H](C[C@H]3O[C@H](C[C@@H]([C@H]([C@H](C[C@H](C[C@H](OC(=O)/C=C/C(=C/C[C@@H](C[C@H]4O[C@H](C[C@@H]([C@H]([C@H](C[C@H](C2)O)O)C)OC)CC=C4)O[C@H]5OC[C@@H]([C@H]([C@@H]5OC(=O)[C@H](O)CO)OC)OC)/C)[C@H]([C@@H](O)[C@H](CC[C@@H]6O[C@H](C[C@H](C6)OC)C)C)C)O)O)C)OC)CC=C3)O[C@H]7OC[C@@H]([C@H]([C@@H]7OC(=O)[C@H](O)CO)OC)OC)/C)C)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Tao, Yiwen; Li, Pinglin; Zhang, Daojing; Glukhov, Evgenia; Gerwick, Lena; Zhang, Chen; Murray, Thomas F.; Gerwick, William H. Samholides, Swinholide-Related Metabolites from a Marine Cyanobacterium cf. Phormidium sp. Journal of Organic Chemistry 2018 83 (6) 3034-3046. | ||
|---|---|---|---|
| DOI | 10.1021/acs.joc.8b00028 | PMID | 29457979 |
