Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028659
PROPERTIES
| NPAID | NPA028659 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | MC-LL |
| FORMULA | C49H73N7O12 |
| MOLECULAR WEIGHT (Da) | 952.1600 |
| ACCURATE MASS (Da) | 951.5317 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa |
| InChIKey | GLDUYXHQWLQPRR-JKUQGWAOSA-N |
| InChI | InChI=1S/C49H73N7O12/c1-26(2)22-37-46(62)51-35(19-18-28(5)24-29(6)39(68-12)25-34-16-14-13-15-17-34)30(7)42(58)52-36(48(64)65)20-21-40(57)56(11)33(10)45(61)50-32(9)44(60)54-38(23-27(3)4)47(63)55-41(49(66)67)31(8)43(59)53-37/h13-19,24,26-27,29-32,35-39,41H,10,20-23,25H2,1-9,11-12H3,(H,50,61)(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,63)(H,64,65)(H,66,67)/b19-18+,28-24+/t29-,30-,31-,32+,35-,36+,37-,38-,39-,41+/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](CC(C)C)C(=O)N[C@@H](/C=C/C(C)=C/[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 | Craig M; McCready TL; Luu HA; Smillie MA; Dubord P; Holmes CF Identification and characterization of hydrophobic microcystins in Canadian freshwater cyanobacteria. Toxicon 1993 31 (12) 1541-1549. | ||
|---|---|---|---|
| DOI | 10.1016/0041-0101(93)90338-j | PMID | 8146867 |
