Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027548
PROPERTIES
| NPAID | NPA027548 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [epoxyAdda5]MC-LR |
| FORMULA | C49H74N10O13 |
| MOLECULAR WEIGHT (Da) | 1011.1880 |
| ACCURATE MASS (Da) | 1010.5437 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. |
| InChIKey | ULEIGMUDFOUZQL-MGVLZLMXSA-N |
| InChI | InChI=1S/C49H74N10O13/c1-25(2)23-35-45(66)58-38(47(69)70)28(5)41(62)55-33(17-14-22-52-48(50)51)44(65)54-32(20-21-49(8)39(72-49)27(4)36(71-10)24-31-15-12-11-13-16-31)26(3)40(61)56-34(46(67)68)18-19-37(60)59(9)30(7)43(64)53-29(6)42(63)57-35/h11-13,15-16,20-21,25-29,32-36,38-39H,7,14,17-19,22-24H2,1-6,8-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b21-20+/t26-,27+,28-,29+,32-,33-,34+,35-,36-,38+,39?,49?/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C2(C)OC2[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Yilmaz M; Foss AJ; Miles CO; Özen M; Demir N; Balcı M; Beach DG Comprehensive multi-technique approach reveals the high diversity of microcystins in field collections and an associated isolate of Microcystis aeruginosa from a Turkish lake. Toxicon 2019 167 87-100. | ||
|---|---|---|---|
| DOI | 10.1016/j.toxicon.2019.06.006 | PMID | 31181296 |
