Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028882
PROPERTIES
| NPAID | NPA028882 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | MC-RA |
| FORMULA | C46H68N10O12 |
| MOLECULAR WEIGHT (Da) | 953.1080 |
| ACCURATE MASS (Da) | 952.5018 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. |
| InChIKey | RVBWUYJOJNTTSZ-CGZJSGPVSA-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)51-29(6)41(61)53-33(16-13-21-49-46(47)48)43(63)55-37(45(66)67)27(4)39(59)50-28(5)40(60)52-32/h10-12,14-15,17-18,22,25-29,32-35,37H,7,13,16,19-21,23H2,1-6,8-9H3,(H,50,59)(H,51,62)(H,52,60)(H,53,61)(H,54,58)(H,55,63)(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=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](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 | Miles CO; Sandvik M; Nonga HE; Rundberget T; Wilkins AL; Rise F; Ballot A Identification of microcystins in a Lake Victoria cyanobacterial bloom using LC-MS with thiol derivatization. Toxicon 2013 70 21-31. | ||
|---|---|---|---|
| DOI | 10.1016/j.toxicon.2013.03.016 | PMID | 23567039 |
