Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028660
PROPERTIES
| NPAID | NPA028660 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | MC-LM |
| FORMULA | C48H71N7O12S |
| MOLECULAR WEIGHT (Da) | 970.2000 |
| ACCURATE MASS (Da) | 969.4881 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa |
| InChIKey | KZWVAQXKWCQPOF-XREXUNHVSA-N |
| InChI | InChI=1S/C48H71N7O12S/c1-26(2)23-37-46(62)54-40(48(65)66)30(6)42(58)51-35(21-22-68-11)45(61)50-34(18-17-27(3)24-28(4)38(67-10)25-33-15-13-12-14-16-33)29(5)41(57)52-36(47(63)64)19-20-39(56)55(9)32(8)44(60)49-31(7)43(59)53-37/h12-18,24,26,28-31,34-38,40H,8,19-23,25H2,1-7,9-11H3,(H,49,60)(H,50,61)(H,51,58)(H,52,57)(H,53,59)(H,54,62)(H,63,64)(H,65,66)/b18-17+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/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](CCSC)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 |
