Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028952
PROPERTIES
| NPAID | NPA028952 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [Asp3]MC-LE |
| FORMULA | C47H67N7O14 |
| MOLECULAR WEIGHT (Da) | 954.0880 |
| ACCURATE MASS (Da) | 953.4746 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. |
| InChIKey | HQMYLLJIOJVPHJ-DLGNEXPNSA-N |
| InChI | InChI=1S/C47H67N7O14/c1-25(2)21-35-45(63)53-36(47(66)67)24-38(55)49-33(18-20-40(57)58)44(62)50-32(16-15-26(3)22-27(4)37(68-9)23-31-13-11-10-12-14-31)28(5)41(59)51-34(46(64)65)17-19-39(56)54(8)30(7)43(61)48-29(6)42(60)52-35/h10-16,22,25,27-29,32-37H,7,17-21,23-24H2,1-6,8-9H3,(H,48,61)(H,49,55)(H,50,62)(H,51,59)(H,52,60)(H,53,63)(H,57,58)(H,64,65)(H,66,67)/b16-15+,26-22+/t27-,28-,29+,32-,33-,34+,35-,36+,37-/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)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 |
