Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028752
PROPERTIES
| NPAID | NPA028752 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3,(E)‐Dhb7]MC‐HtyW |
| FORMULA | C57H70N8O13 |
| MOLECULAR WEIGHT (Da) | 1075.2300 |
| ACCURATE MASS (Da) | 1074.5062 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Planktothrix |
| ORIGIN SPECIES | rubescens |
| InChIKey | AQBLNSUXUYUERE-KDEIUMRESA-N |
| InChI | InChI=1S/C57H70N8O13/c1-7-41-53(71)59-35(5)52(70)63-44(24-20-36-18-21-39(66)22-19-36)54(72)65-47(57(76)77)30-50(68)61-46(29-38-31-58-43-16-12-11-15-40(38)43)55(73)62-42(34(4)51(69)64-45(56(74)75)25-26-49(67)60-41)23-17-32(2)27-33(3)48(78-6)28-37-13-9-8-10-14-37/h7-19,21-23,27,31,33-35,42,44-48,58,66H,20,24-26,28-30H2,1-6H3,(H,59,71)(H,60,67)(H,61,68)(H,62,73)(H,63,70)(H,64,69)(H,65,72)(H,74,75)(H,76,77)/b23-17+,32-27+,41-7+/t33-,34-,35+,42-,44-,45+,46-,47+,48-/m0/s1 |
| SMILES | C/C=C1/NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)NC(=O)[C@H](CC2=C[NH]C3=CC=CC=C23)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CCC2=CC=C(O)C=C2)NC(=O)[C@@H](C)NC1=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Niedermeyer TH; Schmieder P; Kurmayer R Isolation of Microcystins from the Cyanobacterium Planktothrix rubescens Strain No80. Natural Products and Bioprospecting 2014 4 (1) 37-45. | ||
|---|---|---|---|
| DOI | 10.1007/s13659-013-0001-3 | PMID | 24660135 |
