Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027529
PROPERTIES
| NPAID | NPA027529 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3,Dha7]MC-EE(OMe) |
| FORMULA | C46H63N7O16 |
| MOLECULAR WEIGHT (Da) | 970.0430 |
| ACCURATE MASS (Da) | 969.4331 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Anabaena |
| ORIGIN SPECIES | sp.186 |
| InChIKey | CKZSVUYCUATPFE-ZEHFFRFMSA-N |
| InChI | InChI=1S/C46H63N7O16/c1-24(21-25(2)35(68-6)22-29-11-9-8-10-12-29)13-14-30-26(3)40(59)52-33(45(64)65)15-18-36(54)47-27(4)41(60)48-28(5)42(61)51-32(16-19-38(56)57)44(63)53-34(46(66)67)23-37(55)49-31(43(62)50-30)17-20-39(58)69-7/h8-14,21,25-26,28,30-35H,4,15-20,22-23H2,1-3,5-7H3,(H,47,54)(H,48,60)(H,49,55)(H,50,62)(H,51,61)(H,52,59)(H,53,63)(H,56,57)(H,64,65)(H,66,67)/b14-13+,24-21+/t25-,26-,28+,30-,31-,32-,33+,34+,35-/m0/s1 |
| SMILES | C=C1NC(=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](CCC(=O)OC)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)NC1=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Namikoshi, M; Yuan, M; Sivonen, K; Carmichael, W. W; Rinehart, K. L; Rouhiainen, L; Sun, F; Brittain, S; Otsuki A. Seven New Microcystins Possessing Two l-Glutamic Acid Units, Isolated from Anabaena sp. Strain 186 Chemical Research in Toxicology 1998 11 (2) 143-149. | ||
|---|---|---|---|
| DOI | 10.1021/tx970120t | PMID | - |
