Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA024845
PROPERTIES
| NPAID | NPA024845 |
|---|---|
| CLUSTER ID | 7556 |
| NODE ID | 5170 |
| NAME | Phosphocalyculin A |
| FORMULA | C50H82N4O18P2 |
| MOLECULAR WEIGHT (Da) | 1089.1640 |
| ACCURATE MASS (Da) | 1088.5099 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Entotheonella |
| ORIGIN SPECIES | entotheonella |
| InChIKey | VURQSRZHWNCHNU-CNTALBEGSA-N |
| InChI | InChI=1S/C50H82N4O18P2/c1-29(26-51-10)17-15-18-30(2)32(4)23-33(5)42(57)35(7)38(55)24-41(67-14)45-46(71-74(64,65)72-73(61,62)63)49(8,9)50(70-45)25-39(56)34(6)40(69-50)20-16-19-36-27-68-48(53-36)31(3)21-22-52-47(60)44(59)43(58)37(28-66-13)54(11)12/h15-19,23,26-27,31,33-35,37-46,55-59H,20-22,24-25,28H2,1-9,11-14H3,(H,52,60)(H,64,65)(H2,61,62,63)/b17-15+,19-16+,29-26-,30-18+,32-23+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50?/m0/s1 |
| SMILES | C[C@H]1[C@@H](CC2(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\[N+]#[C-])/C)/C)O)O)OC)OP(=O)(O)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 |
