| Name |
Ergobutine |
| Formula |
C29H35N5O5 |
| Mw |
533.26381927 |
| CAS RN |
82564-35-0 |
| C_ID |
C00011240
, 
|
| InChIKey |
NNUSZQKLCHDFJJ-QITXACPGNA-N |
| InChICode |
InChI=1S/C29H35N5O5/c1-4-21-26(36)33-11-7-10-23(33)29(38)34(21)27(37)28(5-2,39-29)31-25(35)17-12-19-18-8-6-9-20-24(18)16(14-30-20)13-22(19)32(3)15-17/h6,8-9,12,14,17,21-23,30,38H,4-5,7,10-11,13,15H2,1-3H3,(H,31,35)/t17-,21+,22-,23+,28-,29+/m1/s1 |
| SMILES |
c1c2c3c(cc1)C1=C[C@H](CN([C@@H]1Cc3c[nH]2)C)C(=O)N[C@]1(C(=O)N2[C@@](O1)([C@H]1N(C(=O)[C@@H]2CC)CCC1)O)CC |
| Start Substs in Alk. Biosynthesis (Prediction) |
L-Trp L-Pro L-Ala IPP |
| Organism |
| Kingdom |
Family |
Species |
Reference |
| Fungi | Clavicipitaceae | Claviceps purpurea  | Ref. |
|
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