Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028756
PROPERTIES
| NPAID | NPA028756 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | MC-MR |
| FORMULA | C48H72N10O12S |
| MOLECULAR WEIGHT (Da) | 1013.2290 |
| ACCURATE MASS (Da) | 1012.5052 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Dolichospermum |
| ORIGIN SPECIES | flos-aquae NIVA-CYA 656 |
| InChIKey | IZYCTPOMKJTWJD-MCUDKQGFSA-N |
| InChI | InChI=1S/C48H72N10O12S/c1-26(24-27(2)37(70-8)25-32-14-11-10-12-15-32)17-18-33-28(3)40(60)56-36(46(66)67)19-20-38(59)58(7)31(6)43(63)52-30(5)42(62)55-35(21-23-71-9)45(65)57-39(47(68)69)29(4)41(61)54-34(44(64)53-33)16-13-22-51-48(49)50/h10-12,14-15,17-18,24,27-30,33-37,39H,6,13,16,19-23,25H2,1-5,7-9H3,(H,52,63)(H,53,64)(H,54,61)(H,55,62)(H,56,60)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCSC)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 |
