Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA024784
PROPERTIES
| NPAID | NPA024784 |
|---|---|
| CLUSTER ID | 7556 |
| NODE ID | 5170 |
| NAME | Calyculin A |
| FORMULA | C50H81N4O15P |
| MOLECULAR WEIGHT (Da) | 1009.1850 |
| ACCURATE MASS (Da) | 1008.5436 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Unknown-bacterium |
| ORIGIN SPECIES | bacterium |
| InChIKey | FKAWLXNLHHIHLA-YCBIHMBMSA-N |
| InChI | InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1 |
| SMILES | C[C@H]1[C@@H](C[C@@]2(C([C@H]([C@H](O2)[C@H](C[C@@H]([C@H](C)[C@@H]([C@H](C)/C=C(\C)/C(=C/C=C/C(=C\C#N)/C)/C)O)O)OC)OP(=O)(O)O)(C)C)O[C@H]1C/C=C/C3=COC(=N3)[C@@H](C)CCNC(=O)[C@H]([C@H]([C@H](COC)N(C)C)O)O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Wakimoto T; Egami Y; Nakashima Y; Wakimoto Y; Mori T; Awakawa T; Ito T; Kenmoku H; Asakawa Y; Piel J; Abe I Calyculin biogenesis from a pyrophosphate protoxin produced by a sponge symbiont. Nature Chemical Biology 2014 10 (8) 648-655. | ||
|---|---|---|---|
| DOI | 10.1038/nchembio.1573 | PMID | 24974231 |
