Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00000001547 | Gold | 1 |
COMPOUND NPA018646
PROPERTIES
| NPAID | NPA018646 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | (DMAdda5)microcystin-LR |
| FORMULA | C48H72N10O12 |
| MOLECULAR WEIGHT (Da) | 981.1620 |
| ACCURATE MASS (Da) | 980.5331 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa |
| InChIKey | IYDKWWDUBYWQGF-ZVCLVCPPSA-N |
| InChI | InChI=1S/C48H72N10O12/c1-25(2)22-36-45(66)57-39(47(69)70)29(6)41(62)54-34(16-13-21-51-48(49)50)44(65)53-33(18-17-26(3)23-27(4)37(59)24-32-14-11-10-12-15-32)28(5)40(61)55-35(46(67)68)19-20-38(60)58(9)31(8)43(64)52-30(7)42(63)56-36/h10-12,14-15,17-18,23,25,27-30,33-37,39,59H,8,13,16,19-22,24H2,1-7,9H3,(H,52,64)(H,53,65)(H,54,62)(H,55,61)(H,56,63)(H,57,66)(H,67,68)(H,69,70)(H4,49,50,51)/b18-17+,26-23+/t27-,28-,29-,30+,33-,34-,35+,36-,37-,39+/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)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)O)/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 | - |
