Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA033472
PROPERTIES
| NPAID | NPA033472 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 25 |
| NAME | Kahalalide Q |
| FORMULA | C66H99N11O16 |
| MOLECULAR WEIGHT (Da) | 1302.5790 |
| ACCURATE MASS (Da) | 1301.7271 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Candidatus-Endobryopsis |
| ORIGIN SPECIES | kahalalidefaciens |
| InChIKey | XFUYXFJNLPIYBW-BDRBVUFLSA-N |
| InChI | InChI=1S/C66H99N11O16/c1-39(2)20-10-7-15-25-44-35-54(80)68-49(36-55(81)82)60(86)72-48(34-43-23-13-9-14-24-43)59(85)73-51(38-79)62(88)75-56(41(5)6)65(91)76-30-18-27-52(76)63(89)74-50(37-78)61(87)70-46(32-40(3)4)57(83)71-47(33-42-21-11-8-12-22-42)58(84)69-45(26-16-17-29-67)64(90)77-31-19-28-53(77)66(92)93-44/h8-9,11-14,21-24,39-41,44-53,56,78-79H,7,10,15-20,25-38,67H2,1-6H3,(H,68,80)(H,69,84)(H,70,87)(H,71,83)(H,72,86)(H,73,85)(H,74,89)(H,75,88)(H,81,82)/t44-,45+,46-,47+,48-,49-,50+,51+,52+,53+,56-/m1/s1 |
| SMILES | CC(C)CCCCC[C@@H]1CC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CO)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O1 |
ORIGINAL ISOLATION REFERENCE
| CITATION | Zan, Jindong; Li, Zhiyuan; Diarey Tianero; Davis, Jeanette; Hill, Russell T.; Donia, Mohamed S. A microbial factory for defensive kahalalides in a tripartite marine symbiosis Science 2019 364 (6445) None. | ||
|---|---|---|---|
| DOI | 10.1126/science.aaw6732 | PMID | 31196985 |
