Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00000577509 | Gold | 3 |
COMPOUND NPA001376
PROPERTIES
| NPAID | NPA001376 |
|---|---|
| CLUSTER ID | 905 |
| NODE ID | 784 |
| NAME | Ibu-epidemethoxylyngbyastatin 3 |
| FORMULA | C51H82N8O11 |
| MOLECULAR WEIGHT (Da) | 983.2620 |
| ACCURATE MASS (Da) | 982.6103 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Leptolyngbya |
| ORIGIN SPECIES | sp. |
| InChIKey | IIRHRPDTNGFOSK-ONMSWCRESA-N |
| InChI | InChI=1S/C51H82N8O11/c1-17-22-36-32(8)49(68)70-42(31(7)18-2)47(66)53-27-39(60)57(14)37(25-29(3)4)45(64)52-28-40(61)59(16)41(30(5)6)48(67)58(15)38(26-35-23-20-19-21-24-35)46(65)54-33(9)43(62)51(11,12)50(69)56(13)34(10)44(63)55-36/h19-21,23-24,29-34,36-38,41-42H,17-18,22,25-28H2,1-16H3,(H,52,64)(H,53,66)(H,54,65)(H,55,63)/t31-,32-,33-,34-,36+,37-,38-,41-,42-/m0/s1 |
| SMILES | CCC[C@@H]1[C@@H](C(=O)O[C@H](C(=O)NCC(=O)N([C@H](C(=O)NCC(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)C(C(=O)N([C@H](C(=O)N1)C)C)(C)C)C)CC2=CC=CC=C2)C)C(C)C)C)CC(C)C)C)[C@@H](C)CC)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Thornburg, Christopher C.; Thimmaiah, Muralidhara; Shaala, Lamiaa A.; Hau, Andrew M.; Malmo, Jay M.; Ishmael, Jane E.; Youssef, Diaa T. A.; McPhail, Kerry L. Cyclic depsipeptides, grassypeptolides D and e and Ibu- epidemethoxylyngbyastatin 3, from a Red Sea Leptolyngbya cyanobacterium Journal of Natural Products 2011 74 (8) 1677-1685. | ||
|---|---|---|---|
| DOI | 10.1021/np200270d | PMID | 21806012 |
