input word = C00011233

Metabolite InformationStructural formula
Name Ergosecaline
Formula C24H28N4O4
Mw 436.21105541
CAS RN 6878-12-2
C_ID C00011233 ,
InChIKey SJBHTLCEMGAZPJ-BLTKPGQUNA-N
InChICode InChI=1S/C24H28N4O4/c1-12(2)20-22(30)32-24(3,23(31)26-20)27-21(29)14-8-16-15-6-5-7-17-19(15)13(10-25-17)9-18(16)28(4)11-14/h5-8,10,12,14,18,20,25H,9,11H2,1-4H3,(H,26,31)(H,27,29)/t14-,18-,20+,24-/m1/s1
SMILES c1c2c3c(cc1)C1=C[C@H](CN([C@@H]1Cc3c[nH]2)C)C(=O)N[C@@]1(OC(=O)[C@@H](NC1=O)C(C)C)C
Start Substs in Alk. Biosynthesis (Prediction) L-Trp L-Ala IPP
Organism
Kingdom Family Species Reference
FungiClavicipitaceaeClaviceps purpurea Ref.
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