Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027560
PROPERTIES
| NPAID | NPA027560 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [Dha7]MC-YR |
| FORMULA | C51H70N10O13 |
| MOLECULAR WEIGHT (Da) | 1031.1780 |
| ACCURATE MASS (Da) | 1030.5124 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa CALU 972 |
| InChIKey | IRVUYTLKKQEENF-YMOIXCTBSA-N |
| InChI | InChI=1S/C51H70N10O13/c1-27(24-28(2)40(74-7)26-33-12-9-8-10-13-33)15-20-36-29(3)43(64)59-38(49(70)71)21-22-41(63)55-31(5)45(66)56-32(6)46(67)60-39(25-34-16-18-35(62)19-17-34)48(69)61-42(50(72)73)30(4)44(65)58-37(47(68)57-36)14-11-23-54-51(52)53/h8-10,12-13,15-20,24,28-30,32,36-40,42,62H,5,11,14,21-23,25-26H2,1-4,6-7H3,(H,55,63)(H,56,66)(H,57,68)(H,58,65)(H,59,64)(H,60,67)(H,61,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,27-24+/t28-,29-,30-,32+,36-,37-,38+,39-,40-,42+/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@@H](C)[C@H](C(=O)O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](C)NC1=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Sivonen K; Namikoshi M; Evans WR; Gromov BV; Carmichael WW; Rinehart KL Isolation and structures of five microcystins from a Russian Microcystis aeruginosa strain CALU 972. Toxicon 1992 30 (11) 1481-1485. | ||
|---|---|---|---|
| DOI | 10.1016/0041-0101(92)90524-9 | PMID | 1485343 |
