Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028755
PROPERTIES
| NPAID | NPA028755 |
|---|---|
| CLUSTER ID | 333 |
| NODE ID | 302 |
| NAME | [seco‐4/5][D-Asp3]MC‐LR |
| FORMULA | C48H74N10O13 |
| MOLECULAR WEIGHT (Da) | 999.1770 |
| ACCURATE MASS (Da) | 998.5437 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Dolichospermum |
| ORIGIN SPECIES | flos-aquae NIVA-CYA 656 |
| InChIKey | LHOZHBTYSUFUSJ-MREVJOSWSA-N |
| InChI | InChI=1S/C48H74N10O13/c1-26(2)22-36(44(64)57-37(47(69)70)25-39(59)54-34(45(65)66)16-13-21-52-48(50)51)56-42(62)30(6)53-43(63)31(7)58(8)40(60)20-19-35(46(67)68)55-41(61)29(5)33(49)18-17-27(3)23-28(4)38(71-9)24-32-14-11-10-12-15-32/h10-12,14-15,17-18,23,26,28-30,33-38H,7,13,16,19-22,24-25,49H2,1-6,8-9H3,(H,53,63)(H,54,59)(H,55,61)(H,56,62)(H,57,64)(H,65,66)(H,67,68)(H,69,70)(H4,50,51,52)/b18-17+,27-23+/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1 |
| SMILES | C=C(C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)O)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@@H](N)/C=C/C(C)=C/[C@H](C)[C@H](CC1=CC=CC=C1)OC)C(=O)O |
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 |
