Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA024290
PROPERTIES
| NPAID | NPA024290 |
|---|---|
| CLUSTER ID | 7432 |
| NODE ID | 5083 |
| NAME | Samholide I |
| FORMULA | C76H128O18 |
| MOLECULAR WEIGHT (Da) | 1329.8420 |
| ACCURATE MASS (Da) | 1328.9101 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Phormidium |
| ORIGIN SPECIES | sp. |
| InChIKey | YBQSARBLARAWIZ-VYRZQMCSSA-N |
| InChI | InChI=1S/C76H128O18/c1-47-21-15-17-23-59-25-19-27-61(91-59)45-69(87-13)54(8)68(80)40-58(78)42-72(56(10)76(84)50(4)32-34-64-44-66(86-12)38-52(6)90-64)94-74(82)36-30-48(2)22-16-18-24-60-26-20-28-62(92-60)46-70(88-14)53(7)67(79)39-57(77)41-71(93-73(81)35-29-47)55(9)75(83)49(3)31-33-63-43-65(85-11)37-51(5)89-63/h19-22,25-26,29-30,35-36,49-72,75-80,83-84H,15-18,23-24,27-28,31-34,37-46H2,1-14H3/b35-29+,36-30+,47-21+,48-22+/t49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-,72-,75-,76-/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/CCC[C@H]3O[C@H](C[C@@H]([C@H]([C@H](C[C@H](C[C@H](OC(=O)/C=C/C(=C/CCC[C@H]4O[C@H](C[C@@H]([C@H]([C@H](C[C@H](C2)O)O)C)OC)CC=C4)/C)[C@H]([C@@H](O)[C@H](CC[C@@H]5O[C@H](C[C@H](C5)OC)C)C)C)O)O)C)OC)CC=C3)/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 |
