Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028908
PROPERTIES
| NPAID | NPA028908 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3,Mdha-GSH7]MC-RR |
| FORMULA | C58H90N16O18S |
| MOLECULAR WEIGHT (Da) | 1331.5190 |
| ACCURATE MASS (Da) | 1330.6340 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Planktothrix |
| ORIGIN SPECIES | prolifica NIVA-CYA 544 |
| InChIKey | PXEOFGCLNPSOIR-AJXKSCHMSA-N |
| InChI | InChI=1S/C58H90N16O18S/c1-30(24-31(2)43(92-6)25-34-12-8-7-9-13-34)16-18-36-32(3)48(80)72-39(55(88)89)19-21-46(77)74(5)42(29-93-28-41(50(82)66-27-47(78)79)69-44(75)20-17-35(59)54(86)87)53(85)67-33(4)49(81)71-38(15-11-23-65-58(62)63)52(84)73-40(56(90)91)26-45(76)68-37(51(83)70-36)14-10-22-64-57(60)61/h7-9,12-13,16,18,24,31-33,35-43H,10-11,14-15,17,19-23,25-29,59H2,1-6H3,(H,66,82)(H,67,85)(H,68,76)(H,69,75)(H,70,83)(H,71,81)(H,72,80)(H,73,84)(H,78,79)(H,86,87)(H,88,89)(H,90,91)(H4,60,61,64)(H4,62,63,65)/b18-16+,30-24+/t31-,32-,33+,35-,36-,37-,38-,39+,40+,41-,42?,43-/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(CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C |
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 |
