Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028735
PROPERTIES
| NPAID | NPA028735 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | MC-RAba |
| FORMULA | C47H70N10O12 |
| MOLECULAR WEIGHT (Da) | 967.1350 |
| ACCURATE MASS (Da) | 966.5175 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. |
| InChIKey | WXXHHUKDBIZLGN-WGWRYDTPSA-N |
| InChI | InChI=1S/C47H70N10O12/c1-10-32-43(63)53-33(19-18-25(2)23-26(3)36(69-9)24-31-15-12-11-13-16-31)27(4)39(59)55-35(45(65)66)20-21-37(58)57(8)30(7)42(62)51-29(6)41(61)54-34(17-14-22-50-47(48)49)44(64)56-38(46(67)68)28(5)40(60)52-32/h11-13,15-16,18-19,23,26-29,32-36,38H,7,10,14,17,20-22,24H2,1-6,8-9H3,(H,51,62)(H,52,60)(H,53,63)(H,54,61)(H,55,59)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b19-18+,25-23+/t26-,27-,28-,29+,32-,33-,34-,35+,36-,38+/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](CC)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 |
