Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028661
PROPERTIES
| NPAID | NPA028661 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3,Mser7]MC-RR |
| FORMULA | C48H75N13O13 |
| MOLECULAR WEIGHT (Da) | 1042.2060 |
| ACCURATE MASS (Da) | 1041.5607 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Oscillatoria |
| ORIGIN SPECIES | agardhii |
| InChIKey | JSNLJCSMZZDASS-UPNJEQNISA-N |
| InChI | InChI=1S/C48H75N13O13/c1-26(22-27(2)37(74-6)23-30-12-8-7-9-13-30)16-17-31-28(3)40(65)59-34(45(70)71)18-19-39(64)61(5)36(25-62)44(69)55-29(4)41(66)58-33(15-11-21-54-48(51)52)43(68)60-35(46(72)73)24-38(63)56-32(42(67)57-31)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,27-29,31-37,62H,10-11,14-15,18-21,23-25H2,1-6H3,(H,55,69)(H,56,63)(H,57,67)(H,58,66)(H,59,65)(H,60,68)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,26-22+/t27-,28-,29+,31-,32-,33-,34+,35+,36-,37-/m0/s1 |
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@H](CO)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Luukkainen R; Sivonen K; Namikoshi M; Färdig M; Rinehart KL; Niemelä SI Isolation and identification of eight microcystins from thirteen Oscillatoria agardhii strains and structure of a new microcystin. Applied and Environmental Microbiology 1993 59 (7) 2204-2209. | ||
|---|---|---|---|
| DOI | 10.1128/AEM.59.7.2204-2209.1993 | PMID | 8357254 |
