Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027559
PROPERTIES
| NPAID | NPA027559 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [Dha7]MC-FR |
| FORMULA | C51H70N10O12 |
| MOLECULAR WEIGHT (Da) | 1015.1790 |
| ACCURATE MASS (Da) | 1014.5175 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. |
| InChIKey | CKQUGBQJZGUNMT-PLADHRKZSA-N |
| InChI | InChI=1S/C51H70N10O12/c1-28(25-29(2)40(73-7)27-35-17-12-9-13-18-35)20-21-36-30(3)43(63)59-38(49(69)70)22-23-41(62)55-32(5)45(65)56-33(6)46(66)60-39(26-34-15-10-8-11-16-34)48(68)61-42(50(71)72)31(4)44(64)58-37(47(67)57-36)19-14-24-54-51(52)53/h8-13,15-18,20-21,25,29-31,33,36-40,42H,5,14,19,22-24,26-27H2,1-4,6-7H3,(H,55,62)(H,56,65)(H,57,67)(H,58,64)(H,59,63)(H,60,66)(H,61,68)(H,69,70)(H,71,72)(H4,52,53,54)/b21-20+,28-25+/t29-,30-,31-,33+,36-,37-,38+,39-,40-,42+/m0/s1 |
| SMILES | C=C1NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C)NC1=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Luukkainen R; Namikoshi M; Sivonen K; Rinehart KL; Niemelä SI Isolation and identification of 12 microcystins from four strains and two bloom samples of Microcystis spp.: structure of a new hepatotoxin. Toxicon 1994 32 (1) 133-139. | ||
|---|---|---|---|
| DOI | 10.1016/0041-0101(94)90030-2 | PMID | 9237346 |
