Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028723
PROPERTIES
| NPAID | NPA028723 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [Asp3,DMAdda5,Dhb7]MC‐LR |
| FORMULA | C47H70N10O12 |
| MOLECULAR WEIGHT (Da) | 967.1350 |
| ACCURATE MASS (Da) | 966.5175 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Planktothrix |
| ORIGIN SPECIES | sp. |
| InChIKey | UYJLVJJFDLREAV-LWOOJXIGSA-N |
| InChI | InChI=1S/C47H70N10O12/c1-8-31-42(63)51-29(7)41(62)56-35(21-25(2)3)44(65)57-36(46(68)69)24-39(60)53-33(15-12-20-50-47(48)49)43(64)54-32(28(6)40(61)55-34(45(66)67)18-19-38(59)52-31)17-16-26(4)22-27(5)37(58)23-30-13-10-9-11-14-30/h8-11,13-14,16-17,22,25,27-29,32-37,58H,12,15,18-21,23-24H2,1-7H3,(H,51,63)(H,52,59)(H,53,60)(H,54,64)(H,55,61)(H,56,62)(H,57,65)(H,66,67)(H,68,69)(H4,48,49,50)/b17-16+,26-22+,31-8-/t27-,28-,29+,32-,33-,34+,35-,36+,37-/m0/s1 |
| SMILES | C/C=C1\NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](O)CC2=CC=CC=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC1=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Miles CO; Sandvik M; Haande S; Nonga H; Ballot A LC-MS analysis with thiol derivatization to differentiate [Dhb(7)]- from [Mdha(7)]-microcystins: analysis of cyanobacterial blooms, Planktothrix cultures and European crayfish from Lake Steinsfjorden, Norway. Environmental Science & Technology 2013 47 (9) 4080-4087. | ||
|---|---|---|---|
| DOI | 10.1021/es305202p | PMID | 23531156 |
