Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028458
PROPERTIES
| NPAID | NPA028458 |
|---|---|
| CLUSTER ID | 8507 |
| NODE ID | 1648 |
| NAME | Theonellamide A |
| FORMULA | C76H100BrN16O28+ |
| MOLECULAR WEIGHT (Da) | 1765.6240 |
| ACCURATE MASS (Da) | 1763.6071 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Entotheonella |
| ORIGIN SPECIES | sp. |
| InChIKey | WVJFAKMMDQFEDM-UZGFQBTNSA-O |
| InChI | InChI=1S/C76H99BrN16O28/c1-34(14-15-37-10-6-4-7-11-37)20-51(99)43-26-56(103)82-49(30-94)69(113)87-48-29-92-28-41(93(33-92)75-63(107)62(106)60(104)53(32-96)121-75)22-45(66(110)90-58(36(3)97)73(117)88-50(31-95)70(114)84-44(65(109)83-43)21-38-12-8-5-9-13-38)81-55(102)24-42(98)23-47(76(119)120)86-71(115)52(100)27-80-72(116)57(35(2)39-16-18-40(77)19-17-39)89-74(118)59(61(105)64(79)108)91-67(111)46(25-54(78)101)85-68(48)112/h4-20,28,33,35-36,42-53,57-63,75,94-100,104-107H,21-27,29-32H2,1-3H3,(H16-,78,79,80,81,82,83,84,85,86,87,88,89,90,91,101,102,103,108,109,110,111,112,113,114,115,116,117,118,119,120)/p+1/b15-14+,34-20+/t35-,36-,42+,43-,44-,45-,46-,47-,48+,49-,50-,51-,52-,53+,57-,58-,59-,60-,61+,62-,63+,75+/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=C(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)C4=CC=C(Br)C=C4)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)[N+]([C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)=C3 |
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 |
