input word = C00039138

Metabolite InformationStructural formula
Name Ergocristam
Formula C35H39N5O4
Mw 593.30020477
CAS RN 50868-53-6
C_ID C00039138 ,
InChIKey KMDKLWZQLMBIBS-CRELTTEONA-N
InChICode InChI=1S/C35H39N5O4/c1-20(2)31(35(44)40-29(15-21-9-5-4-6-10-21)33(42)39-14-8-13-27(39)34(40)43)37-32(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-28(25)38(3)19-23/h4-7,9-12,16,18,20,23,27-29,31,36H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28-,29+,31+/m1/s1
SMILES C1=C2[C@H](N(C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N1[C@H](C(=O)N3[C@@H](C1=O)CCC3)Cc1ccccc1)C)Cc1c3c2cccc3[nH]c1
Start Substs in Alk. Biosynthesis (Prediction) L-Trp L-Pro Anthranilate L-Ala IPP
Organism
Kingdom Family Species Reference
FungiClavicipitaceaeClaviceps grohii Ref.
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