Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00000577719 | Gold | 3 |
COMPOUND NPA000266
PROPERTIES
| NPAID | NPA000266 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | Microcystin-FR |
| FORMULA | C52H72N10O12 |
| MOLECULAR WEIGHT (Da) | 1029.2060 |
| ACCURATE MASS (Da) | 1028.5331 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa |
| InChIKey | NCIZAPYSXYPFOU-POWPIGGBSA-N |
| InChI | InChI=1S/C52H72N10O12/c1-29(26-30(2)41(74-8)28-36-18-13-10-14-19-36)21-22-37-31(3)44(64)59-39(50(70)71)23-24-42(63)62(7)34(6)47(67)56-33(5)46(66)60-40(27-35-16-11-9-12-17-35)49(69)61-43(51(72)73)32(4)45(65)58-38(48(68)57-37)20-15-25-55-52(53)54/h9-14,16-19,21-22,26,30-33,37-41,43H,6,15,20,23-25,27-28H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,64)(H,60,66)(H,61,69)(H,70,71)(H,72,73)(H4,53,54,55)/b22-21+,29-26+/t30-,31-,32-,33+,37-,38-,39+,40-,41-,43+/m0/s1 |
| SMILES | C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC2=CC=CC=C2)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Namikoshi, Michio; Rinehart, Kenneth L.; Sakai, Ryuichi; Stotts, Richard R.; Dahlem, Andrew M.; et al. Identification of 12 Hepatotoxins from a Homer Lake Bloom of the Cyanobacteria Microcystis aeruginosa, Microcystis viridis, and Microcystis wesenbergii: Nine New Microcystins Journal of Organic Chemistry 1992 57 (3) 866-872. | ||
|---|---|---|---|
| DOI | 10.1021/jo00029a016 | PMID | - |
