Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028521
PROPERTIES
| NPAID | NPA028521 |
|---|---|
| CLUSTER ID | 8507 |
| NODE ID | 1648 |
| NAME | Theonellamide H |
| FORMULA | C69H87BrN16O22 |
| MOLECULAR WEIGHT (Da) | 1572.4490 |
| ACCURATE MASS (Da) | 1570.5364 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Entotheonella |
| ORIGIN SPECIES | sp. |
| InChIKey | RVEBMOYUBNIIPI-NOSUCVEKSA-N |
| InChI | InChI=1S/C69H87BrN16O22/c1-34(13-14-36-9-5-3-6-10-36)21-51(91)42-28-55(95)77-49(31-87)65(103)82-48-30-86-29-40(74-33-86)24-45(62(100)84-56(35(2)89)67(105)83-50(32-88)66(104)79-44(61(99)78-42)22-37-11-7-4-8-12-37)75-54(94)26-41(90)25-47(69(107)108)76-53(93)19-20-73-60(98)43(23-38-15-17-39(70)18-16-38)81-68(106)57(58(96)59(72)97)85-63(101)46(27-52(71)92)80-64(48)102/h3-18,21,29,33,35,41-51,56-58,87-91,96H,19-20,22-28,30-32H2,1-2H3,(H2,71,92)(H2,72,97)(H,73,98)(H,75,94)(H,76,93)(H,77,95)(H,78,99)(H,79,104)(H,80,102)(H,81,106)(H,82,103)(H,83,105)(H,84,100)(H,85,101)(H,107,108)/b14-13+,34-21+/t35-,41+,42-,43-,44-,45-,46-,47-,48+,49-,50-,51-,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)CCNC(=O)[C@H](CC3=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 |
