Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028523
PROPERTIES
| NPAID | NPA028523 |
|---|---|
| CLUSTER ID | 8507 |
| NODE ID | 1648 |
| NAME | Theonegramide |
| FORMULA | C75H97BrN16O26 |
| MOLECULAR WEIGHT (Da) | 1718.5910 |
| ACCURATE MASS (Da) | 1716.5943 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Entotheonella |
| ORIGIN SPECIES | sp. |
| InChIKey | ZRVAQRPCEDHJGM-SXZJLOFRSA-N |
| InChI | InChI=1S/C75H97BrN16O26/c1-35(17-18-38-11-6-4-7-12-38)23-51(96)44-27-56(101)81-49(31-93)68(110)86-48-30-91-29-42(92(34-91)74-62(104)60(102)53(98)33-118-74)25-46(65(107)89-58(37(3)95)72(114)87-50(32-94)69(111)84-45(64(106)83-44)24-39-13-8-5-9-14-39)80-55(100)16-10-15-43(75(116)117)82-70(112)52(97)28-79-71(113)57(36(2)40-19-21-41(76)22-20-40)88-73(115)59(61(103)63(78)105)90-66(108)47(26-54(77)99)85-67(48)109/h4-9,11-14,17-23,29,34,36-37,43-53,57-62,74,93-98,102-104H,10,15-16,24-28,30-33H2,1-3H3,(H16-,77,78,79,80,81,82,83,84,85,86,87,88,89,90,99,100,101,105,106,107,108,109,110,111,112,113,114,115,116,117)/b18-17+,35-23+/t36-,37-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53+,57-,58-,59-,60+,61+,62-,74-/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]2C[N+]3=CN([C@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)C(=C3)C[C@H](NC(=O)CCC[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 |
