Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027514
PROPERTIES
| NPAID | NPA027514 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | MC‐KynR |
| FORMULA | C53H73N11O13 |
| MOLECULAR WEIGHT (Da) | 1072.2310 |
| ACCURATE MASS (Da) | 1071.5389 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. CAWBG11 |
| InChIKey | UGTOBXTXSTVUSN-UKFGIZBISA-N |
| InChI | InChI=1S/C53H73N11O13/c1-28(25-29(2)42(77-8)26-34-15-10-9-11-16-34)20-21-37-30(3)45(67)61-39(51(73)74)22-23-43(66)64(7)33(6)48(70)58-32(5)47(69)62-40(27-41(65)35-17-12-13-18-36(35)54)50(72)63-44(52(75)76)31(4)46(68)60-38(49(71)59-37)19-14-24-57-53(55)56/h9-13,15-18,20-21,25,29-32,37-40,42,44H,6,14,19,22-24,26-27,54H2,1-5,7-8H3,(H,58,70)(H,59,71)(H,60,68)(H,61,67)(H,62,69)(H,63,72)(H,73,74)(H,75,76)(H4,55,56,57)/b21-20+,28-25+/t29-,30-,31-,32+,37-,38-,39+,40-,42-,44+/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)C2=CC=CC=C2N)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)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 | - |
