Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028946
PROPERTIES
| NPAID | NPA028946 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3]MC-RE |
| FORMULA | C47H68N10O14 |
| MOLECULAR WEIGHT (Da) | 997.1170 |
| ACCURATE MASS (Da) | 996.4916 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. |
| InChIKey | UPXKDXCMCOZZFB-KAXOOBBASA-N |
| InChI | InChI=1S/C47H68N10O14/c1-25(22-26(2)36(71-7)23-30-12-9-8-10-13-30)15-16-31-27(3)40(62)55-34(45(67)68)17-19-38(59)57(6)29(5)42(64)51-28(4)41(63)54-32(14-11-21-50-47(48)49)43(65)56-35(46(69)70)24-37(58)52-33(44(66)53-31)18-20-39(60)61/h8-10,12-13,15-16,22,26-28,31-36H,5,11,14,17-21,23-24H2,1-4,6-7H3,(H,51,64)(H,52,58)(H,53,66)(H,54,63)(H,55,62)(H,56,65)(H,60,61)(H,67,68)(H,69,70)(H4,48,49,50)/b16-15+,25-22+/t26-,27-,28+,31-,32-,33-,34+,35+,36-/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)CC(=O)N[C@@H](CCC(=O)O)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 | Ballot A; Swe T; Mjelde M; Cerasino L; Hostyeva V; Miles CO Cylindrospermopsin- and Deoxycylindrospermopsin-Producing Raphidiopsis raciborskii and Microcystin-Producing Microcystis spp. in Meiktila Lake, Myanmar. Toxins 2020 12 (4) None. | ||
|---|---|---|---|
| DOI | 10.3390/toxins12040232 | PMID | 32272622 |
