Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027553
PROPERTIES
| NPAID | NPA027553 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3]MC-HarAba |
| FORMULA | C47H70N10O12 |
| MOLECULAR WEIGHT (Da) | 967.1350 |
| ACCURATE MASS (Da) | 966.5175 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. |
| InChIKey | QGPGQAYAXHVIEF-VCTGLOHFSA-N |
| InChI | InChI=1S/C47H70N10O12/c1-9-32-43(63)53-33(19-18-26(2)23-27(3)37(69-8)24-31-15-11-10-12-16-31)28(4)40(60)55-35(45(65)66)20-21-39(59)57(7)30(6)42(62)51-29(5)41(61)54-34(17-13-14-22-50-47(48)49)44(64)56-36(46(67)68)25-38(58)52-32/h10-12,15-16,18-19,23,27-29,32-37H,6,9,13-14,17,20-22,24-25H2,1-5,7-8H3,(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,60)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b19-18+,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](CCCCN=C(N)N)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CC)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 | Bouhaddada R; Nélieu S; Nasri H; Delarue G; Bouaïcha N High diversity of microcystins in a Microcystis bloom from an Algerian lake. Environmental Pollution 2016 216 836-844. | ||
|---|---|---|---|
| DOI | 10.1016/j.envpol.2016.06.055 | PMID | 27394081 |
