Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027562
PROPERTIES
| NPAID | NPA027562 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3,D-MeO-Glu6]MC-LR |
| FORMULA | C49H74N10O12 |
| MOLECULAR WEIGHT (Da) | 995.1890 |
| ACCURATE MASS (Da) | 994.5488 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Anabaena |
| ORIGIN SPECIES | flos-aquae CYA 83/1 |
| InChIKey | TWEYNHXDPXMESM-QYZWFTJFSA-N |
| InChI | InChI=1S/C49H74N10O12/c1-27(2)23-37-46(66)58-38(47(67)68)26-40(60)54-35(17-14-22-52-49(50)51)45(65)55-34(19-18-28(3)24-29(4)39(70-9)25-33-15-12-11-13-16-33)30(5)42(62)56-36(48(69)71-10)20-21-41(61)59(8)32(7)44(64)53-31(6)43(63)57-37/h11-13,15-16,18-19,24,27,29-31,34-39H,7,14,17,20-23,25-26H2,1-6,8-10H3,(H,53,64)(H,54,60)(H,55,65)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H4,50,51,52)/b19-18+,28-24+/t29-,30-,31+,34-,35-,36+,37-,38+,39-/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](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 |
