Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027494
PROPERTIES
| NPAID | NPA027494 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3]MC-RHar |
| FORMULA | C49H75N13O12 |
| MOLECULAR WEIGHT (Da) | 1038.2180 |
| ACCURATE MASS (Da) | 1037.5658 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Cyanobacterium |
| ORIGIN SPECIES | sp. |
| InChIKey | PNAKPAPXVBSBCP-ZFXYJWGJSA-N |
| InChI | InChI=1S/C49H75N13O12/c1-27(24-28(2)38(74-7)25-32-14-9-8-10-15-32)18-19-33-29(3)41(65)60-36(46(70)71)20-21-40(64)62(6)31(5)43(67)56-30(4)42(66)59-35(17-13-23-55-49(52)53)45(69)61-37(47(72)73)26-39(63)57-34(44(68)58-33)16-11-12-22-54-48(50)51/h8-10,14-15,18-19,24,28-30,33-38H,5,11-13,16-17,20-23,25-26H2,1-4,6-7H3,(H,56,67)(H,57,63)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,27-24+/t28-,29-,30+,33-,34-,35-,36+,37+,38-/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](CCCCN=C(N)N)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 | Roy-Lachapelle, A.; Solliec, M.; Sauvé, S.; Gagnon, C. A Data-Independent Methodology for the Structural Characterization of Microcystins and Anabaenopeptins Leading to the Identification of Four New Congeners Toxins 2019 11 (11) 619. | ||
|---|---|---|---|
| DOI | 10.1016/j.chemosphere.2020.125964 | PMID | 32004884 |
