Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028726
PROPERTIES
| NPAID | NPA028726 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3,Dhb7]MC‐RY |
| FORMULA | C51H70N10O13 |
| MOLECULAR WEIGHT (Da) | 1031.1780 |
| ACCURATE MASS (Da) | 1030.5124 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Planktothrix |
| ORIGIN SPECIES | sp. |
| InChIKey | VLFZRTCMEIPKAG-DWHNULMMSA-N |
| InChI | InChI=1S/C51H70N10O13/c1-7-35-46(67)55-31(5)45(66)59-37(14-11-23-54-51(52)53)47(68)61-40(50(72)73)27-43(64)57-39(25-33-16-18-34(62)19-17-33)48(69)58-36(30(4)44(65)60-38(49(70)71)21-22-42(63)56-35)20-15-28(2)24-29(3)41(74-6)26-32-12-9-8-10-13-32/h7-10,12-13,15-20,24,29-31,36-41,62H,11,14,21-23,25-27H2,1-6H3,(H,55,67)(H,56,63)(H,57,64)(H,58,69)(H,59,66)(H,60,65)(H,61,68)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+,35-7?/t29-,30-,31+,36-,37-,38+,39-,40+,41-/m0/s1 |
| SMILES | CC=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](CC2=CC=C(O)C=C2)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)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 |
