Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028835
PROPERTIES
| NPAID | NPA028835 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3,Dha7]MC-LR |
| FORMULA | C47H70N10O12 |
| MOLECULAR WEIGHT (Da) | 967.1350 |
| ACCURATE MASS (Da) | 966.5175 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa K-139 |
| InChIKey | PENYTKSZIDPONS-NGLWDUFTSA-N |
| InChI | InChI=1S/C47H70N10O12/c1-25(2)21-35-44(64)57-36(46(67)68)24-39(59)53-33(15-12-20-50-47(48)49)43(63)54-32(17-16-26(3)22-27(4)37(69-8)23-31-13-10-9-11-14-31)28(5)40(60)55-34(45(65)66)18-19-38(58)51-29(6)41(61)52-30(7)42(62)56-35/h9-11,13-14,16-17,22,25,27-28,30,32-37H,6,12,15,18-21,23-24H2,1-5,7-8H3,(H,51,58)(H,52,61)(H,53,59)(H,54,63)(H,55,60)(H,56,62)(H,57,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-22+/t27-,28-,30+,32-,33-,34+,35-,36+,37-/m0/s1 |
| SMILES | C=C1NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC1=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Harada K; Ogawa K; Matsuura K; Nagai H; Murata H; Suzuki M; Itezono Y; Nakayama N; Shirai M; Nakano M Isolation of two toxic heptapeptide microcystins from an axenic strain of Microcystis aeruginosa, K-139. Toxicon 1991 29 (4-5) 479-489. | ||
|---|---|---|---|
| DOI | 10.1016/0041-0101(91)90022-j | PMID | 1907412 |
