Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028522
PROPERTIES
| NPAID | NPA028522 |
|---|---|
| CLUSTER ID | 8507 |
| NODE ID | 1648 |
| NAME | Theonellamide B |
| FORMULA | C70H89BrN16O23 |
| MOLECULAR WEIGHT (Da) | 1602.4750 |
| ACCURATE MASS (Da) | 1600.5470 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Entotheonella |
| ORIGIN SPECIES | sp. |
| InChIKey | KCSHJPKODMBFHJ-HRYJRHHDSA-N |
| InChI | InChI=1S/C70H89BrN16O23/c1-33(14-15-36-10-6-4-7-11-36)20-50(92)42-26-54(96)77-48(30-88)64(103)82-47-29-87-28-40(75-32-87)22-44(61(100)85-56(35(3)90)68(107)83-49(31-89)65(104)79-43(60(99)78-42)21-37-12-8-5-9-13-37)76-53(95)24-41(91)23-46(70(109)110)81-66(105)51(93)27-74-67(106)55(34(2)38-16-18-39(71)19-17-38)84-69(108)57(58(97)59(73)98)86-62(101)45(25-52(72)94)80-63(47)102/h4-20,28,32,34-35,41-51,55-58,88-93,97H,21-27,29-31H2,1-3H3,(H2,72,94)(H2,73,98)(H,74,106)(H,76,95)(H,77,96)(H,78,99)(H,79,104)(H,80,102)(H,81,105)(H,82,103)(H,83,107)(H,84,108)(H,85,100)(H,86,101)(H,109,110)/b15-14+,33-20+/t34-,35-,41+,42-,43-,44-,45-,46-,47+,48-,49-,50-,51-,55-,56-,57-,58+/m0/s1 |
| SMILES | CC(/C=C/C1=CC=CC=C1)=C\[C@H](O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H]2CN3C=NC(=C3)C[C@H](NC(=O)C[C@H](O)C[C@@H](C(=O)O)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)C3=CC=C(Br)C=C3)NC(=O)[C@H]([C@@H](O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N1 |
ORIGINAL ISOLATION REFERENCE
| CITATION | Mori, Tetsushi; Cahn, Jackson K. B.; Wilson, Micheal C.; Meoded, Roy A.; Wiebach, Vincent; Martinez, Ana Flávia Canovas; Helfrich, Eric J. N.; Albersmeier, Andreas; Wibberg, Daniel; Dätwyler, Steven; Keren, Ray; Lavy, Adi; Rückert, Christian; Ilan, Micha; Kalinowski, Jörn; Matsunaga, Shigeki; Takeyama, Haruko; Piel, Jörn Single-bacterial genomics validates rich and varied specialized metabolism of uncultivated Entotheonella sponge symbionts Proceedings of the National Academy of Sciences of the United States of America 2018 115 (8) 1718-1723. | ||
|---|---|---|---|
| DOI | 10.1073/pnas.1715496115 | PMID | 29439203 |
