Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027544
PROPERTIES
| NPAID | NPA027544 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3]MC-LA |
| FORMULA | C45H65N7O12 |
| MOLECULAR WEIGHT (Da) | 896.0520 |
| ACCURATE MASS (Da) | 895.4691 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa B2666 |
| InChIKey | IEIRNZAKAQISQH-KEGFNAPLSA-N |
| InChI | InChI=1S/C45H65N7O12/c1-24(2)20-34-43(59)51-35(45(62)63)23-37(53)46-28(6)40(56)48-32(17-16-25(3)21-26(4)36(64-10)22-31-14-12-11-13-15-31)27(5)39(55)49-33(44(60)61)18-19-38(54)52(9)30(8)42(58)47-29(7)41(57)50-34/h11-17,21,24,26-29,32-36H,8,18-20,22-23H2,1-7,9-10H3,(H,46,53)(H,47,58)(H,48,56)(H,49,55)(H,50,57)(H,51,59)(H,60,61)(H,62,63)/b17-16+,25-21+/t26-,27-,28-,29+,32-,33+,34-,35+,36-/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](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 | Diehnelt, Chris W.; Dugan, Nicholas R.; Peterman, Scott M.; Budde, William L. Identification of Microcystin Toxins from a Strain of Microcystis aeruginosa by Liquid Chromatography Introduction into a Hybrid Linear Ion Trap-Fourier Transform Ion Cyclotron Resonance Mass Spectrometer Analytical Chemistry 2006 78 (2) 501-512. | ||
|---|---|---|---|
| DOI | 10.1021/ac051556d | PMID | - |
