Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00000071757 | Gold | 2 |
COMPOUND NPA006767
PROPERTIES
| NPAID | NPA006767 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 25 |
| NAME | Cyanopeptolin 963A |
| FORMULA | C49H69N7O13 |
| MOLECULAR WEIGHT (Da) | 964.1270 |
| ACCURATE MASS (Da) | 963.4953 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | pCC 7806 |
| InChIKey | NGPDQWFWZNXVLZ-AYGLBTBXSA-N |
| InChI | InChI=1S/C49H69N7O13/c1-8-9-11-16-38(58)50-35(26-40(60)61)44(63)54-42-29(6)69-49(68)41(28(4)5)53-45(64)36(25-30-14-12-10-13-15-30)55(7)48(67)37(23-27(2)3)56-39(59)22-21-33(47(56)66)51-43(62)34(52-46(42)65)24-31-17-19-32(57)20-18-31/h10,12-15,17-20,27-29,33-37,39,41-42,57,59H,8-9,11,16,21-26H2,1-7H3,(H,50,58)(H,51,62)(H,52,65)(H,53,64)(H,54,63)(H,60,61)/t29-,33+,34+,35+,36+,37+,39-,41+,42+/m1/s1 |
| SMILES | CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CC3=CC=C(C=C3)O)O)CC(C)C)C)CC4=CC=CC=C4)C(C)C)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Bister, Bojan; Keller, Simone; Baumann, Heike I.; Nicholson, Graeme; Weist, Stefan; Jung, Guenther; Suessmuth, Roderich D.; Juettner, Friedrich Cyanopeptolin 963A, a chymotrypsin inhibitor of Microcystis PCC 7806 Journal of Natural Products 2004 67 (10) 1755-1757. | ||
|---|---|---|---|
| DOI | 10.1021/np049828f | PMID | 15497957 |
