Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA018525
PROPERTIES
| NPAID | NPA018525 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3]-Microcystin-WR |
| FORMULA | C53H71N11O12 |
| MOLECULAR WEIGHT (Da) | 1054.2160 |
| ACCURATE MASS (Da) | 1053.5284 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa |
| InChIKey | JFISXJSHBWUTGA-DUJZQNBCSA-N |
| InChI | InChI=1S/C53H71N11O12/c1-29(24-30(2)43(76-7)25-34-14-9-8-10-15-34)19-20-37-31(3)46(67)61-40(51(72)73)21-22-45(66)64(6)33(5)48(69)58-32(4)47(68)62-41(26-35-28-57-38-17-12-11-16-36(35)38)50(71)63-42(52(74)75)27-44(65)59-39(49(70)60-37)18-13-23-56-53(54)55/h8-12,14-17,19-20,24,28,30-32,37,39-43,57H,5,13,18,21-23,25-27H2,1-4,6-7H3,(H,58,69)(H,59,65)(H,60,70)(H,61,67)(H,62,68)(H,63,71)(H,72,73)(H,74,75)(H4,54,55,56)/b20-19+,29-24+/t30-,31-,32+,37-,39-,40+,41-,42+,43-/m0/s1 |
| SMILES | C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC2=CNC3=CC=CC=C32)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Hummert, Ch.; Dahlmann, J.; Reinhardt, K.; Dang, H. Ph. H.; Dang, D. K.; Luckas, B. Liquid chromatography-mass spectrometry identification of microcystins in Microcystis aeruginosa strain from lake Thanh Cong, Hanoi, Vietnam Chromatographia 2001 54 (9-10) 569-575. | ||
|---|---|---|---|
| DOI | 10.1007/bf02492180 | PMID | - |
