Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027528
PROPERTIES
| NPAID | NPA027528 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 48 |
| NAME | [Ser7]MC-YR |
| FORMULA | C51H72N10O14 |
| MOLECULAR WEIGHT (Da) | 1049.1930 |
| ACCURATE MASS (Da) | 1048.5229 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Cyanobacterium |
| ORIGIN SPECIES | sp. |
| InChIKey | LDSNYTLQVHZIJF-SGAHCBCOSA-N |
| InChI | InChI=1S/C51H72N10O14/c1-27(23-28(2)40(75-6)25-32-11-8-7-9-12-32)14-19-35-29(3)43(65)59-37(49(71)72)20-21-41(64)56-39(26-62)48(70)55-31(5)45(67)60-38(24-33-15-17-34(63)18-16-33)47(69)61-42(50(73)74)30(4)44(66)58-36(46(68)57-35)13-10-22-54-51(52)53/h7-9,11-12,14-19,23,28-31,35-40,42,62-63H,10,13,20-22,24-26H2,1-6H3,(H,55,70)(H,56,64)(H,57,68)(H,58,66)(H,59,65)(H,60,67)(H,61,69)(H,71,72)(H,73,74)(H4,52,53,54)/b19-14+,27-23+/t28-,29-,30-,31+,35-,36-,37+,38-,39-,40-,42+/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](CC2=CC=C(O)C=C2)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Mayumi T; Kato H; Imanishi S; Kawasaki Y; Hasegawa M; Harada K Structural characterization of microcystins by LC/MS/MS under ion trap conditions. Journal of Antibiotics 2006 59 (11) 710-719. | ||
|---|---|---|---|
| DOI | 10.1038/ja.2006.95 | PMID | 17256470 |
