Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028731
PROPERTIES
| NPAID | NPA028731 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | MC‐RF |
| FORMULA | C52H72N10O12 |
| MOLECULAR WEIGHT (Da) | 1029.2060 |
| ACCURATE MASS (Da) | 1028.5331 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. |
| InChIKey | IDRFLSYJDPQZQQ-POWPIGGBSA-N |
| InChI | InChI=1S/C52H72N10O12/c1-29(26-30(2)41(74-8)28-36-18-13-10-14-19-36)21-22-37-31(3)44(64)59-39(50(70)71)23-24-42(63)62(7)34(6)47(67)56-33(5)46(66)58-38(20-15-25-55-52(53)54)48(68)61-43(51(72)73)32(4)45(65)60-40(49(69)57-37)27-35-16-11-9-12-17-35/h9-14,16-19,21-22,26,30-33,37-41,43H,6,15,20,23-25,27-28H2,1-5,7-8H3,(H,56,67)(H,57,69)(H,58,66)(H,59,64)(H,60,65)(H,61,68)(H,70,71)(H,72,73)(H4,53,54,55)/b22-21+,29-26+/t30-,31-,32-,33+,37-,38-,39+,40-,41-,43+/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)[C@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)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 | Miles CO; Sandvik M; Nonga HE; Rundberget T; Wilkins AL; Rise F; Ballot A Identification of microcystins in a Lake Victoria cyanobacterial bloom using LC-MS with thiol derivatization. Toxicon 2013 70 21-31. | ||
|---|---|---|---|
| DOI | 10.1016/j.toxicon.2013.03.016 | PMID | 23567039 |
