Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027563
PROPERTIES
| NPAID | NPA027563 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-MeO-Glu6]MC-LR |
| FORMULA | C50H76N10O12 |
| MOLECULAR WEIGHT (Da) | 1009.2160 |
| ACCURATE MASS (Da) | 1008.5644 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Anabaena |
| ORIGIN SPECIES | flos-aquae CYA 83/1 |
| InChIKey | PONFOSATPJORFV-AFQNMZSJSA-N |
| InChI | InChI=1S/C50H76N10O12/c1-27(2)24-38-47(67)59-41(48(68)69)31(6)43(63)56-36(18-15-23-53-50(51)52)46(66)55-35(20-19-28(3)25-29(4)39(71-10)26-34-16-13-12-14-17-34)30(5)42(62)57-37(49(70)72-11)21-22-40(61)60(9)33(8)45(65)54-32(7)44(64)58-38/h12-14,16-17,19-20,25,27,29-32,35-39,41H,8,15,18,21-24,26H2,1-7,9-11H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H4,51,52,53)/b20-19+,28-25+/t29-,30-,31-,32+,35-,36-,37+,38-,39-,41+/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)[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 | Sivonen K; Skulberg OM; Namikoshi M; Evans WR; Carmichael WW; Rinehart KL Two methyl ester derivatives of microcystins, cyclic heptapeptide hepatotoxins, isolated from Anabaena flos-aquae strain CYA 83/1. Toxicon 1992 30 (11) 1465-1471. | ||
|---|---|---|---|
| DOI | 10.1016/0041-0101(92)90522-7 | PMID | 1485341 |
