Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028761
PROPERTIES
| NPAID | NPA028761 |
|---|---|
| CLUSTER ID | 333 |
| NODE ID | 302 |
| NAME | [seco‐4/5][D-Asp3]MC‐HtyR |
| FORMULA | C52H74N10O14 |
| MOLECULAR WEIGHT (Da) | 1063.2200 |
| ACCURATE MASS (Da) | 1062.5386 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Dolichospermum |
| ORIGIN SPECIES | flos-aquae NIVA-CYA 656 |
| InChIKey | AFXPXSUFDIMWIH-QDFQMAEMSA-N |
| InChI | InChI=1S/C52H74N10O14/c1-29(26-30(2)42(76-7)27-35-12-9-8-10-13-35)15-21-37(53)31(3)45(66)60-40(50(72)73)23-24-44(65)62(6)33(5)47(68)57-32(4)46(67)59-38(22-18-34-16-19-36(63)20-17-34)48(69)61-41(51(74)75)28-43(64)58-39(49(70)71)14-11-25-56-52(54)55/h8-10,12-13,15-17,19-21,26,30-32,37-42,63H,5,11,14,18,22-25,27-28,53H2,1-4,6-7H3,(H,57,68)(H,58,64)(H,59,67)(H,60,66)(H,61,69)(H,70,71)(H,72,73)(H,74,75)(H4,54,55,56)/b21-15+,29-26+/t30-,31-,32+,37-,38-,39-,40+,41+,42-/m0/s1 |
| SMILES | C=C(C(=O)N[C@H](C)C(=O)N[C@@H](CCC1=CC=C(O)C=C1)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 |
