Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA011230
PROPERTIES
| NPAID | NPA011230 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 25 |
| NAME | Cyanopeptolin 954 |
| FORMULA | C46H63ClN8O12 |
| MOLECULAR WEIGHT (Da) | 955.5070 |
| ACCURATE MASS (Da) | 954.4254 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa |
| InChIKey | JECPFNPTJNKMMN-ZMFSYKMZSA-N |
| InChI | InChI=1S/C46H63ClN8O12/c1-23(2)19-32-41(61)50-31-15-18-37(59)55(44(31)64)34(21-27-11-9-8-10-12-27)45(65)54(7)33(22-28-13-16-35(57)29(47)20-28)42(62)52-38(24(3)4)46(66)67-25(5)39(43(63)51-32)53-40(60)30(49-26(6)56)14-17-36(48)58/h8-13,16,20,23-25,30-34,37-39,57,59H,14-15,17-19,21-22H2,1-7H3,(H2,48,58)(H,49,56)(H,50,61)(H,51,63)(H,52,62)(H,53,60)/t25-,30-,31-,32-,33-,34+,37+,38-,39-/m0/s1 |
| SMILES | C[C@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC(=C(C=C3)O)Cl)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Von Elert, Eric; Oberer, Lukas; Merkel, Petra; Huhn, Thomas; Blom, Judith F. Cyanopeptolin 954, a chlorine-containing chymotrypsin inhibitor of Microcystis aeruginosa NIVA Cya 43 Journal of Natural Products 2005 68 (9) 1324-1327. | ||
|---|---|---|---|
| DOI | 10.1021/np050079r | PMID | 16180807 |
