Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028753
PROPERTIES
| NPAID | NPA028753 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | MC‐HphR |
| FORMULA | C53H74N10O12 |
| MOLECULAR WEIGHT (Da) | 1043.2330 |
| ACCURATE MASS (Da) | 1042.5488 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Dolichospermum |
| ORIGIN SPECIES | flos-aquae NIVA-CYA 656 |
| InChIKey | JBHWKMHTUYRELH-CKWYSMNFSA-N |
| InChI | InChI=1S/C53H74N10O12/c1-30(28-31(2)42(75-8)29-37-18-13-10-14-19-37)21-23-38-32(3)45(65)61-41(51(71)72)25-26-43(64)63(7)35(6)48(68)57-34(5)47(67)60-40(24-22-36-16-11-9-12-17-36)50(70)62-44(52(73)74)33(4)46(66)59-39(49(69)58-38)20-15-27-56-53(54)55/h9-14,16-19,21,23,28,31-34,38-42,44H,6,15,20,22,24-27,29H2,1-5,7-8H3,(H,57,68)(H,58,69)(H,59,66)(H,60,67)(H,61,65)(H,62,70)(H,71,72)(H,73,74)(H4,54,55,56)/b23-21+,30-28+/t31-,32-,33-,34+,38-,39-,40-,41+,42-,44+/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCC2=CC=CC=C2)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)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; Melanson JE; Ballot A Sulfide oxidations for LC-MS analysis of methionine-containing microcystins in Dolichospermum flos-aquae NIVA-CYA 656. Environmental Science & Technology 2014 48 (22) 13307-13315. | ||
|---|---|---|---|
| DOI | 10.1021/es5029102 | PMID | 25333659 |
