input word = C00001720

Metabolite InformationStructural formula
Name Ergocristine
Formula C35H39N5O5
Mw 609.29511939
CAS RN 511-08-0
C_ID C00001720 ,
InChIKey HEFIYUQVAZFDEE-XIFGRCNQNA-N
InChICode InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1
SMILES CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
Start Substs in Alk. Biosynthesis (Prediction) L-Trp L-Pro L-Ala IPP
Organism
Kingdom Family Species Reference
FungiClavicipitaceaeClaviceps grohii Ref.
FungiClavicipitaceaeClaviceps purpurea Ref.
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