Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028764
PROPERTIES
| NPAID | NPA028764 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [Mser7]MC‐HtyR |
| FORMULA | C53H76N10O14 |
| MOLECULAR WEIGHT (Da) | 1077.2470 |
| ACCURATE MASS (Da) | 1076.5542 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Dolichospermum |
| ORIGIN SPECIES | flos-aquae NIVA-CYA 656 |
| InChIKey | NIQDHGDEFXYGRF-AHSSRTABSA-N |
| InChI | InChI=1S/C53H76N10O14/c1-29(26-30(2)42(77-7)27-35-12-9-8-10-13-35)15-21-37-31(3)45(67)61-40(51(73)74)23-24-43(66)63(6)41(28-64)50(72)57-33(5)47(69)60-39(22-18-34-16-19-36(65)20-17-34)49(71)62-44(52(75)76)32(4)46(68)59-38(48(70)58-37)14-11-25-56-53(54)55/h8-10,12-13,15-17,19-21,26,30-33,37-42,44,64-65H,11,14,18,22-25,27-28H2,1-7H3,(H,57,72)(H,58,70)(H,59,68)(H,60,69)(H,61,67)(H,62,71)(H,73,74)(H,75,76)(H4,54,55,56)/b21-15+,29-26+/t30-,31-,32-,33+,37-,38-,39-,40+,41-,42-,44+/m0/s1 |
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](CCC2=CC=C(O)C=C2)NC(=O)[C@@H](C)NC(=O)[C@H](CO)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C |
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 |
