Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027505
PROPERTIES
| NPAID | NPA027505 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | MC-FL |
| FORMULA | C52H71N7O12 |
| MOLECULAR WEIGHT (Da) | 986.1770 |
| ACCURATE MASS (Da) | 985.5161 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. CAWBG11 |
| InChIKey | JNMCFADRRBGAIM-QVWKUIOOSA-N |
| InChI | InChI=1S/C52H71N7O12/c1-29(2)25-40-49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-41(27-36-17-13-11-14-18-36)50(66)58-44(52(69)70)33(6)46(62)56-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+/t31-,32-,33-,34+,38-,39+,40-,41-,42-,44+/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CC(C)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 | Puddick J; Prinsep MR; Wood SA; Kaufononga SA; Cary SC; Hamilton DP High levels of structural diversity observed in microcystins from Microcystis CAWBG11 and characterization of six new microcystin congeners. Marine Drugs 2014 12 (11) 5372-5395. | ||
|---|---|---|---|
| DOI | 10.3390/md12115372 | PMID | 25402827 |
