Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028749
PROPERTIES
| NPAID | NPA028749 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | MC‐YY |
| FORMULA | C55H69N7O14 |
| MOLECULAR WEIGHT (Da) | 1052.1920 |
| ACCURATE MASS (Da) | 1051.4902 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa CBT 850 |
| InChIKey | PGLPSVMYGXSNBK-KQTAPMBTSA-N |
| InChI | InChI=1S/C55H69N7O14/c1-30(26-31(2)45(76-8)29-36-12-10-9-11-13-36)14-23-41-32(3)48(66)58-42(54(72)73)24-25-46(65)62(7)35(6)51(69)56-34(5)50(68)60-44(28-38-17-21-40(64)22-18-38)53(71)61-47(55(74)75)33(4)49(67)59-43(52(70)57-41)27-37-15-19-39(63)20-16-37/h9-23,26,31-34,41-45,47,63-64H,6,24-25,27-29H2,1-5,7-8H3,(H,56,69)(H,57,70)(H,58,66)(H,59,67)(H,60,68)(H,61,71)(H,72,73)(H,74,75)/b23-14+,30-26+/t31-,32-,33-,34+,41-,42+,43-,44-,45-,47+/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CC2=CC=C(O)C=C2)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 | Niedermeyer TH; Daily A; Swiatecka-Hagenbruch M; Moscow JA Selectivity and potency of microcystin congeners against OATP1B1 and OATP1B3 expressing cancer cells. PLoS One 2014 9 (3) e91476. | ||
|---|---|---|---|
| DOI | 10.1371/journal.pone.0091476 | PMID | 24614281 |
