Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA009198
PROPERTIES
| NPAID | NPA009198 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | MC-WAba |
| FORMULA | C52H68N8O12 |
| MOLECULAR WEIGHT (Da) | 997.1600 |
| ACCURATE MASS (Da) | 996.4957 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | cAWBG11 |
| InChIKey | NKNOACROYYAXRI-KQXWQTRWSA-N |
| InChI | InChI=1S/C52H68N8O12/c1-10-37-49(66)56-38(21-20-28(2)24-29(3)42(72-9)25-34-16-12-11-13-17-34)30(4)45(62)57-40(51(68)69)22-23-43(61)60(8)33(7)48(65)54-32(6)47(64)58-41(26-35-27-53-39-19-15-14-18-36(35)39)50(67)59-44(52(70)71)31(5)46(63)55-37/h11-21,24,27,29-32,37-38,40-42,44,53H,7,10,22-23,25-26H2,1-6,8-9H3,(H,54,65)(H,55,63)(H,56,66)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H,70,71)/b21-20+,28-24+/t29-,30-,31-,32+,37-,38-,40+,41?,42-,44+/m0/s1 |
| SMILES | CC[C@H]1C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N[C@@H](C(=O)NC(C(=O)N[C@H]([C@@H](C(=O)N1)C)C(=O)O)CC2=CNC3=CC=CC=C32)C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Puddick, J.; Prinsep, M.R.; Wood, S.A.; Miles, C.O.; Rise, F.; Cary, S.C.; Hamilton, D.P.; Wilkins, A.L. Structural Characterization of New Microcystins Containing Tryptophan and Oxidized Tryptophan Residues Marine Drugs 2013 11 (8) 3025-3045. | ||
|---|---|---|---|
| DOI | 10.3390/md11083025 | PMID | - |
