Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028704
PROPERTIES
| NPAID | NPA028704 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [Dha7]MC-HilR |
| FORMULA | C49H74N10O12 |
| MOLECULAR WEIGHT (Da) | 995.1890 |
| ACCURATE MASS (Da) | 994.5488 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa |
| InChIKey | SHJJNWJJWOOLFA-WKOHKIDGSA-N |
| InChI | InChI=1S/C49H74N10O12/c1-10-26(2)24-37-46(66)59-40(48(69)70)30(6)42(62)56-35(17-14-22-52-49(50)51)45(65)55-34(19-18-27(3)23-28(4)38(71-9)25-33-15-12-11-13-16-33)29(5)41(61)57-36(47(67)68)20-21-39(60)53-31(7)43(63)54-32(8)44(64)58-37/h11-13,15-16,18-19,23,26,28-30,32,34-38,40H,7,10,14,17,20-22,24-25H2,1-6,8-9H3,(H,53,60)(H,54,63)(H,55,65)(H,56,62)(H,57,61)(H,58,64)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-23+/t26-,28-,29-,30-,32+,34-,35-,36+,37-,38-,40+/m0/s1 |
| SMILES | C=C1NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](C[C@@H](C)CC)NC(=O)[C@@H](C)NC1=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Sano T; Takagi H; Nishikawa M; Kaya K NIES certified reference material for microcystins, hepatotoxic cyclic peptide toxins from cyanobacterial blooms in eutrophic water bodies. Analytical and Bioanalytical Chemistry 2008 391 (6) 2005-2010. | ||
|---|---|---|---|
| DOI | 10.1007/s00216-008-2040-x | PMID | 18389225 |
