Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00005436032 | Gold | 3!CCMSLIB00005463857 |
COMPOUND NPA024284
PROPERTIES
| NPAID | NPA024284 |
|---|---|
| CLUSTER ID | 7432 |
| NODE ID | 5083 |
| NAME | Samholide C |
| FORMULA | C90H152O28 |
| MOLECULAR WEIGHT (Da) | 1682.1780 |
| ACCURATE MASS (Da) | 1681.0470 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Phormidium |
| ORIGIN SPECIES | sp. |
| InChIKey | KBYZXUKIPLHREO-WEQIDFKDSA-N |
| InChI | InChI=1S/C90H152O28/c1-51-25-31-69(115-89-85(99)87(107-17)79(105-15)49-109-89)43-63-21-19-23-65(113-63)47-75(103-13)58(8)74(94)40-62(92)42-78(60(10)84(98)54(4)30-34-68-46-72(102-12)38-56(6)112-68)118-82(96)36-28-52(2)26-32-70(116-90-86(100)88(108-18)80(106-16)50-110-90)44-64-22-20-24-66(114-64)48-76(104-14)57(7)73(93)39-61(91)41-77(117-81(95)35-27-51)59(9)83(97)53(3)29-33-67-45-71(101-11)37-55(5)111-67/h19-22,25-28,35-36,53-80,83-94,97-100H,23-24,29-34,37-50H2,1-18H3/b35-27+,36-28+,51-25+,52-26+/t53-,54-,55-,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-,83-,84-,85-,86-,87+,88+,89+,90+/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]5O)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]7O)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 |
