Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA032994
PROPERTIES
| NPAID | NPA032994 |
|---|---|
| CLUSTER ID | 5135 |
| NODE ID | 3676 |
| NAME | Ionostatin |
| FORMULA | C41H72O9 |
| MOLECULAR WEIGHT (Da) | 709.0180 |
| ACCURATE MASS (Da) | 708.5176 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Unknown-bacterium |
| ORIGIN SPECIES | (strain library, rare actinomycete) |
| InChIKey | URYRLBBQUXHSHU-UFYBQNGHSA-N |
| InChI | InChI=1S/C41H72O9/c1-24(19-28(5)34(43)23-35(44)29(6)20-25(2)18-26(3)21-30(7)40(47)48)12-11-13-27(4)39(46)31(8)36(45)22-33-16-17-41(10,50-33)38-15-14-37(49-38)32(9)42/h11,13,23-33,36-39,42-43,45-46H,12,14-22H2,1-10H3,(H,47,48)/b13-11+,34-23?/t24-,25-,26+,27-,28-,29+,30+,31+,32-,33+,36+,37-,38+,39-,41+/m1/s1 |
| SMILES | C[C@H](C[C@H](C)C(=O)O)C[C@@H](C)C[C@H](C)C(=O)C=C(O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@@H]2CC[C@H]([C@@H](C)O)O2)O1 |
ORIGINAL ISOLATION REFERENCE
| CITATION | Kim, Min Cheol; Winter, Jaclyn M.; Cullum, Reiko; Li, Zhifei; Fenical, William Complementary Genomic, Bioinformatics, and Chemical Approaches Facilitate the Absolute Structure Assignment of Ionostatin, a Linear Polyketide from a Rare Marine-Derived Actinomycete ACS Chemical Biology 2020 15 (9) 2507-2515. | ||
|---|---|---|---|
| DOI | 10.1021/acschembio.0c00526 | PMID | 32852937 |
