Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027568
PROPERTIES
| NPAID | NPA027568 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3,Mser7]MC‐HtyR |
| FORMULA | C52H74N10O14 |
| MOLECULAR WEIGHT (Da) | 1063.2200 |
| ACCURATE MASS (Da) | 1062.5386 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Planktothrix |
| ORIGIN SPECIES | sp. |
| InChIKey | ULIJDDFJIHXKGH-RPENZYNSSA-N |
| InChI | InChI=1S/C52H74N10O14/c1-29(25-30(2)42(76-6)26-34-11-8-7-9-12-34)14-20-36-31(3)45(67)60-39(50(72)73)22-23-44(66)62(5)41(28-63)49(71)56-32(4)46(68)59-38(21-17-33-15-18-35(64)19-16-33)48(70)61-40(51(74)75)27-43(65)57-37(47(69)58-36)13-10-24-55-52(53)54/h7-9,11-12,14-16,18-20,25,30-32,36-42,63-64H,10,13,17,21-24,26-28H2,1-6H3,(H,56,71)(H,57,65)(H,58,69)(H,59,68)(H,60,67)(H,61,70)(H,72,73)(H,74,75)(H4,53,54,55)/b20-14+,29-25+/t30-,31-,32+,36-,37-,38-,39+,40+,41-,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[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 | Welker M; Christiansen G; von Döhren H Diversity of coexisting Planktothrix (cyanobacteria) chemotypes deduced by mass spectral analysis of microystins and other oligopeptides. Archives of Microbiology 2004 182 (4) 288-298. | ||
|---|---|---|---|
| DOI | 10.1007/s00203-004-0711-3 | PMID | 15322739 |
