Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027509
PROPERTIES
| NPAID | NPA027509 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | MC-OiaA |
| FORMULA | C51H66N8O13 |
| MOLECULAR WEIGHT (Da) | 999.1320 |
| ACCURATE MASS (Da) | 998.4749 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. CAWBG11 |
| InChIKey | HNAQQSWIMKHJPV-USSSJJRQSA-N |
| InChI | InChI=1S/C51H66N8O13/c1-26(23-27(2)40(72-9)24-33-15-11-10-12-16-33)19-20-36-28(3)43(61)56-38(50(68)69)21-22-41(60)59(8)32(7)47(65)53-31(6)46(64)57-39(25-35-34-17-13-14-18-37(34)55-48(35)66)49(67)58-42(51(70)71)29(4)44(62)52-30(5)45(63)54-36/h10-20,23,27-31,35-36,38-40,42H,7,21-22,24-25H2,1-6,8-9H3,(H,52,62)(H,53,65)(H,54,63)(H,55,66)(H,56,61)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b20-19+,26-23+/t27-,28-,29-,30-,31+,35?,36-,38+,39-,40-,42+/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC2C(=O)NC3=CC=CC=C32)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C)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)O)CCC(=O)N1C |
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 | - |
