Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA000506
PROPERTIES
| NPAID | NPA000506 |
|---|---|
| CLUSTER ID | 391 |
| NODE ID | 352 |
| NAME | Ergobine |
| FORMULA | C28H33N5O5 |
| MOLECULAR WEIGHT (Da) | 519.6020 |
| ACCURATE MASS (Da) | 519.2482 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Claviceps |
| ORIGIN SPECIES | purpurea sp. 231 FI |
| InChIKey | SHJKXOIYNMWYOB-GNTOWZTESA-N |
| InChI | InChI=1S/C28H33N5O5/c1-4-20-25(35)32-10-6-9-22(32)28(37)33(20)26(36)27(2,38-28)30-24(34)16-11-18-17-7-5-8-19-23(17)15(13-29-19)12-21(18)31(3)14-16/h5,7-8,11,13,16,20-22,29,37H,4,6,9-10,12,14H2,1-3H3,(H,30,34)/t16-,20+,21-,22+,27-,28+/m1/s1 |
| SMILES | CC[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Perellino, Nicoletta Crespi; Malyszko, Jan; Ballabio, Marzia; Gioia, Bruno; Minghetti, Anacleto Identification of Ergobine, a New Natural Peptide Ergot Alkaloid Journal of Natural Products 1993 56 (4) 489-493. | ||
|---|---|---|---|
| DOI | 10.1021/np50094a006 | PMID | - |
