Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA001776
PROPERTIES
| NPAID | NPA001776 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 25 |
| NAME | Cereulide |
| FORMULA | C57H96N6O18 |
| MOLECULAR WEIGHT (Da) | 1153.4190 |
| ACCURATE MASS (Da) | 1152.6781 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Bacillus |
| ORIGIN SPECIES | cereus |
| InChIKey | JWWAHGUHYLWQCQ-UHZBFKKDSA-N |
| InChI | InChI=1S/C57H96N6O18/c1-25(2)22-37-46(64)58-34(19)52(70)79-44(32(15)16)50(68)62-41(29(9)10)56(74)77-39(24-27(5)6)48(66)60-36(21)54(72)81-45(33(17)18)51(69)63-42(30(11)12)57(75)78-38(23-26(3)4)47(65)59-35(20)53(71)80-43(31(13)14)49(67)61-40(28(7)8)55(73)76-37/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+/m1/s1 |
| SMILES | C[C@@H]1C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N1)CC(C)C)C(C)C)C(C)C)C)CC(C)C)C(C)C)C(C)C)C)CC(C)C)C(C)C)C(C)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | AGATA, N; OHTA, M; MORI, M; ISOBE, M A novel dodecadepsipeptide, cereulide, is an emetic toxin of Bacillus cereus FEMS Microbiology Letters 1995 129 (1) 17-19. | ||
|---|---|---|---|
| DOI | 10.1016/0378-1097(95)00119-p | PMID | - |
