Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027498
PROPERTIES
| NPAID | NPA027498 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3]MC-EE |
| FORMULA | C46H63N7O16 |
| MOLECULAR WEIGHT (Da) | 970.0430 |
| ACCURATE MASS (Da) | 969.4331 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Planktothrix |
| ORIGIN SPECIES | prolifica NIVA-CYA 544 |
| InChIKey | RRMMYXRMUVPVRF-NSKJAONYSA-N |
| InChI | InChI=1S/C46H63N7O16/c1-24(21-25(2)35(69-7)22-29-11-9-8-10-12-29)13-14-30-26(3)40(60)51-33(45(65)66)15-18-37(55)53(6)28(5)42(62)47-27(4)41(61)50-32(17-20-39(58)59)44(64)52-34(46(67)68)23-36(54)48-31(43(63)49-30)16-19-38(56)57/h8-14,21,25-27,30-35H,5,15-20,22-23H2,1-4,6-7H3,(H,47,62)(H,48,54)(H,49,63)(H,50,61)(H,51,60)(H,52,64)(H,56,57)(H,58,59)(H,65,66)(H,67,68)/b14-13+,24-21+/t25-,26-,27+,30-,31-,32-,33+,34+,35-/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCC(=O)O)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 | Mallia V; Uhlig S; Rafuse C; Meija J; Miles CO Novel Microcystins from Planktothrix prolifica NIVA-CYA 544 Identified by LC-MS/MS, Functional Group Derivatization and 15N-labeling. Marine Drugs 2019 17 (11) None. | ||
|---|---|---|---|
| DOI | 10.3390/md17110643 | PMID | 31731697 |
