Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027501
PROPERTIES
| NPAID | NPA027501 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3]MC-RW |
| FORMULA | C53H71N11O12 |
| MOLECULAR WEIGHT (Da) | 1054.2160 |
| ACCURATE MASS (Da) | 1053.5284 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Planktothrix |
| ORIGIN SPECIES | prolifica NIVA-CYA 544 |
| InChIKey | XWXSIKQZRUZBPD-DUJZQNBCSA-N |
| InChI | InChI=1S/C53H71N11O12/c1-29(24-30(2)43(76-7)25-34-14-9-8-10-15-34)19-20-37-31(3)46(67)62-40(51(72)73)21-22-45(66)64(6)33(5)48(69)58-32(4)47(68)61-39(18-13-23-56-53(54)55)49(70)63-42(52(74)75)27-44(65)59-41(50(71)60-37)26-35-28-57-38-17-12-11-16-36(35)38/h8-12,14-17,19-20,24,28,30-32,37,39-43,57H,5,13,18,21-23,25-27H2,1-4,6-7H3,(H,58,69)(H,59,65)(H,60,71)(H,61,68)(H,62,67)(H,63,70)(H,72,73)(H,74,75)(H4,54,55,56)/b20-19+,29-24+/t30-,31-,32+,37-,39-,40+,41-,42+,43-/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)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 |
