Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA018320
PROPERTIES
| NPAID | NPA018320 |
|---|---|
| CLUSTER ID | 391 |
| NODE ID | 352 |
| NAME | Ergoptine |
| FORMULA | C31H39N5O5 |
| MOLECULAR WEIGHT (Da) | 561.6830 |
| ACCURATE MASS (Da) | 561.2951 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Claviceps |
| ORIGIN SPECIES | purpurea |
| InChIKey | JFRCRHHCXKEHBW-YACXJQQCSA-N |
| InChI | InChI=1S/C31H39N5O5/c1-5-30(29(39)36-24(12-17(2)3)28(38)35-11-7-10-25(35)31(36,40)41-30)33-27(37)19-13-21-20-8-6-9-22-26(20)18(15-32-22)14-23(21)34(4)16-19/h6,8-9,13,15,17,19,23-25,32,40H,5,7,10-12,14,16H2,1-4H3,(H,33,37)/t19-,23-,24+,25+,30-,31+/m1/s1 |
| SMILES | CC[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC(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 | - |
