Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA001328
PROPERTIES
| NPAID | NPA001328 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | Microcystin-AR |
| FORMULA | C46H68N10O12 |
| MOLECULAR WEIGHT (Da) | 953.1080 |
| ACCURATE MASS (Da) | 952.5018 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa |
| InChIKey | PIBNCDNEMSHYQS-QBBRADEDSA-N |
| InChI | InChI=1S/C46H68N10O12/c1-24(22-25(2)35(68-9)23-31-14-11-10-12-15-31)17-18-32-26(3)38(58)54-34(44(64)65)19-20-36(57)56(8)30(7)42(62)51-28(5)40(60)50-29(6)41(61)55-37(45(66)67)27(4)39(59)53-33(43(63)52-32)16-13-21-49-46(47)48/h10-12,14-15,17-18,22,25-29,32-35,37H,7,13,16,19-21,23H2,1-6,8-9H3,(H,50,60)(H,51,62)(H,52,63)(H,53,59)(H,54,58)(H,55,61)(H,64,65)(H,66,67)(H4,47,48,49)/b18-17+,24-22+/t25-,26-,27-,28+,29-,32-,33-,34+,35-,37+/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)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)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 | - |
