Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00005436034 | Gold | 3 |
| CCMSLIB00005463853 | Gold | 3 |
| CCMSLIB00005463854 | Gold | 3 |
| CCMSLIB00005467778 | Gold | 3 |
COMPOUND NPA028393
PROPERTIES
| NPAID | NPA028393 |
|---|---|
| CLUSTER ID | 7432 |
| NODE ID | 5083 |
| NAME | Swinholide A |
| FORMULA | C78H132O20 |
| MOLECULAR WEIGHT (Da) | 1389.8940 |
| ACCURATE MASS (Da) | 1388.9312 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Symploca |
| ORIGIN SPECIES | sp. |
| InChIKey | RJVBVECTCMRNFG-YGHILOOQSA-N |
| InChI | InChI=1S/C78H132O20/c1-45-23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)52(8)68(82)44-70(84)54(10)78(56(12)76(88)48(4)28-32-64-40-66(90-14)36-50(6)94-64)98-74(86)34-26-46(2)24-30-58(80)38-60-20-18-22-62(96-60)42-72(92-16)51(7)67(81)43-69(83)53(9)77(97-73(85)33-25-45)55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63/h17-20,23-26,33-34,47-72,75-84,87-88H,21-22,27-32,35-44H2,1-16H3/b33-25+,34-26+,45-23+,46-24+/t47-,48-,49-,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-,77?,78?/m0/s1 |
| SMILES | CO[C@@H]1C[C@H](C)O[C@@H](CC[C@H](C)[C@H](O)[C@H](C)C2OC(=O)/C=C/C(C)=C/C[C@@H](O)C[C@H]3C=CC[C@H](C[C@@H](OC)[C@H](C)[C@H](O)C[C@H](O)[C@@H](C)C([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)OC(=O)/C=C/C(C)=C/C[C@@H](O)C[C@H]4C=CC[C@H](C[C@@H](OC)[C@H](C)[C@H](O)C[C@H](O)[C@H]2C)O4)O3)C1 |
ORIGINAL ISOLATION REFERENCE
| CITATION | Andrianasolo EH; Gross H; Goeger D; Musafija-Girt M; McPhail K; Leal RM; Mooberry SL; Gerwick WH Isolation of swinholide A and related glycosylated derivatives from two field collections of marine cyanobacteria. Organic Letters 2005 7 (7) 1375-1378. | ||
|---|---|---|---|
| DOI | 10.1021/ol050188x | PMID | 15787510 |
