Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027576
PROPERTIES
| NPAID | NPA027576 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Met(O)1,MeO-Glu6]MC‐LR |
| FORMULA | C52H80N10O13S |
| MOLECULAR WEIGHT (Da) | 1085.3360 |
| ACCURATE MASS (Da) | 1084.5627 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa |
| InChIKey | RHTINHKLEAGZRI-MPCZMROASA-N |
| InChI | InChI=1S/C52H80N10O13S/c1-29(2)26-40-49(69)61-43(50(70)71)33(6)45(65)57-37(18-15-24-55-52(53)54)47(67)56-36(20-19-30(3)27-31(4)41(74-9)28-35-16-13-12-14-17-35)32(5)44(64)59-39(51(72)75-10)21-22-42(63)62(8)34(7)46(66)58-38(48(68)60-40)23-25-76(11)73/h12-14,16-17,19-20,27,29,31-33,36-41,43H,7,15,18,21-26,28H2,1-6,8-11H3,(H,56,67)(H,57,65)(H,58,66)(H,59,64)(H,60,68)(H,61,69)(H,70,71)(H4,53,54,55)/b20-19+,30-27+/t31-,32-,33-,36-,37-,38+,39+,40-,41-,43+,76?/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)OC)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 |
