Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA029832
PROPERTIES
| NPAID | NPA029832 |
|---|---|
| CLUSTER ID | 7556 |
| NODE ID | 5170 |
| NAME | Phosphocalyculin C |
| FORMULA | C51H84N4O18P2 |
| MOLECULAR WEIGHT (Da) | 1103.1910 |
| ACCURATE MASS (Da) | 1102.5256 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Entotheonella |
| ORIGIN SPECIES | sp. |
| InChIKey | AMNVCMCQDOSOJU-MLBPBOJASA-N |
| InChI | InChI=1S/C51H84N4O18P2/c1-29(21-22-52)17-15-18-30(2)31(3)23-32(4)43(58)36(8)39(56)25-42(68-14)46-47(72-75(65,66)73-74(62,63)64)50(9,10)51(71-46)26-40(57)35(7)41(70-51)20-16-19-37-27-69-49(54-37)33(5)24-34(6)53-48(61)45(60)44(59)38(28-67-13)55(11)12/h15-19,21,23,27,32-36,38-47,56-60H,20,24-26,28H2,1-14H3,(H,53,61)(H,65,66)(H2,62,63,64)/b17-15+,19-16+,29-21-,30-18+,31-23+/t32-,33+,34-,35+,36+,38+,39+,40-,41+,42+,43-,44+,45+,46-,47+,51?/m1/s1 |
| SMILES | COC[C@@H]([C@H](O)[C@H](O)C(=O)N[C@H](C)C[C@H](C)C1=NC(/C=C/C[C@@H]2OC3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)OC)[C@H](OP(=O)(O)OP(=O)(O)O)C3(C)C)=CO1)N(C)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Egami, Y; Wakimoto, T; Abe, I Phosphocalyculin C as a pyrophosphate protoxin of calyculin C in the marine sponge Discodermia calyx. Bioorganic and Medicinal Chemistry Letters 2014 24 (22) 5150-5153. | ||
|---|---|---|---|
| DOI | 10.1016/j.bmcl.2014.10.002 | PMID | 25442302 |
