Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA001391
PROPERTIES
| NPAID | NPA001391 |
|---|---|
| CLUSTER ID | 391 |
| NODE ID | 352 |
| NAME | Ergonine |
| FORMULA | C30H37N5O5 |
| MOLECULAR WEIGHT (Da) | 547.6560 |
| ACCURATE MASS (Da) | 547.2795 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Claviceps |
| ORIGIN SPECIES | purpurea |
| InChIKey | XWTYUTWHTOOWSS-LHBBTEICSA-N |
| InChI | InChI=1S/C30H37N5O5/c1-5-29(28(38)35-25(16(2)3)27(37)34-11-7-10-23(34)30(35,39)40-29)32-26(36)18-12-20-19-8-6-9-21-24(19)17(14-31-21)13-22(20)33(4)15-18/h6,8-9,12,14,16,18,22-23,25,31,39H,5,7,10-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,25+,29-,30+/m1/s1 |
| SMILES | CC[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Brunner, Rudolf; Stütz, Peter Leopold; Tscherter, Hans; Stadler, Paul Albert Isolation of ergovaline, ergoptine, and ergonine, new alkaloids of the peptide type, from ergot sclerotia Canadian Journal of Chemistry 1979 57 (13) 1638-1641. | ||
|---|---|---|---|
| DOI | 10.1139/v79-263 | PMID | - |
