Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027575
PROPERTIES
| NPAID | NPA027575 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Met(O)1]MC-LR |
| FORMULA | C51H78N10O13S |
| MOLECULAR WEIGHT (Da) | 1071.3090 |
| ACCURATE MASS (Da) | 1070.5471 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa |
| InChIKey | FYGVSVGVTBXKSQ-ZKCOOUHSSA-N |
| InChI | InChI=1S/C51H78N10O13S/c1-28(2)25-39-48(68)60-42(50(71)72)32(6)44(64)56-36(17-14-23-54-51(52)53)46(66)55-35(19-18-29(3)26-30(4)40(74-9)27-34-15-12-11-13-16-34)31(5)43(63)58-38(49(69)70)20-21-41(62)61(8)33(7)45(65)57-37(47(67)59-39)22-24-75(10)73/h11-13,15-16,18-19,26,28,30-32,35-40,42H,7,14,17,20-25,27H2,1-6,8-10H3,(H,55,66)(H,56,64)(H,57,65)(H,58,63)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H4,52,53,54)/b19-18+,29-26+/t30-,31-,32-,35-,36-,37+,38+,39-,40-,42+,75?/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](CCS(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)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 | Qi Y; Rosso L; Sedan D; Giannuzzi L; Andrinolo D; Volmer DA Seven new microcystin variants discovered from a native Microcystis aeruginosa strain--unambiguous assignment of product ions by tandem mass spectrometry. Rapid Communications in Mass Spectrometry 2015 29 (2) 220-224. | ||
|---|---|---|---|
| DOI | 10.1002/rcm.7098 | PMID | 25641497 |
