Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027500
PROPERTIES
| NPAID | NPA027500 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3]MC-RCit |
| FORMULA | C48H72N12O13 |
| MOLECULAR WEIGHT (Da) | 1025.1750 |
| ACCURATE MASS (Da) | 1024.5342 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Planktothrix |
| ORIGIN SPECIES | prolifica NIVA-CYA 544 |
| InChIKey | MWOUSUQNUHRYLP-LTPNNWFFSA-N |
| InChI | InChI=1S/C48H72N12O13/c1-26(23-27(2)37(73-7)24-31-13-9-8-10-14-31)17-18-32-28(3)40(63)58-35(45(68)69)19-20-39(62)60(6)30(5)42(65)54-29(4)41(64)57-34(16-11-21-52-47(49)50)44(67)59-36(46(70)71)25-38(61)55-33(43(66)56-32)15-12-22-53-48(51)72/h8-10,13-14,17-18,23,27-29,32-37H,5,11-12,15-16,19-22,24-25H2,1-4,6-7H3,(H,54,65)(H,55,61)(H,56,66)(H,57,64)(H,58,63)(H,59,67)(H,68,69)(H,70,71)(H4,49,50,52)(H3,51,53,72)/b18-17+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/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](CCCNC(N)=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 |
