input word = C00011232

Metabolite InformationStructural formula
Name Ergocristinine
Formula C35H39N5O5
Mw 609.29511939
CAS RN 511-07-9
C_ID C00011232 ,
InChIKey HEFIYUQVAZFDEE-PGRKQSTINA-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-/m0/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]2Cc2ccccc2)CCC1)O)C(C)C
Start Substs in Alk. Biosynthesis (Prediction) L-Trp L-Pro L-Ala IPP
Organism
Kingdom Family Species Reference
FungiClavicipitaceaeClaviceps purpurea Ref.
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OrganismClaviceps purpurea
ReferenceCole,Handbook of Secondary Fungal Metabolites,Volume I,(2003)

Berde,Handbook of Experimental Pharmacology,Springer-Verlag New York,(1978)