input word = C00011222

Metabolite InformationStructural formula
Name Ergotaminine
Formula C33H35N5O5
Mw 581.26381927
CAS RN 639-81-6
C_ID C00011222 ,
InChIKey XCGSFFUVFURLIX-JOKRLSPGNA-N
InChICode InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25+,26-,27-,32+,33-/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
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)