input word = C00001724

Metabolite InformationStructural formula
Name Ergotamine
Formula C33H35N5O5
Mw 581.26381927
CAS RN 113-15-5
C_ID C00001724 ,
InChIKey XCGSFFUVFURLIX-TZWMYICKNA-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+/m1/s1
SMILES [C@H]12[C@]3(N([C@H](C(=O)N1CCC2)Cc1ccccc1)C(=O)[C@@](O3)(NC(=O)[C@@H]1C=C2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
BacteriaNocardiaceaeRhodococcus erythropolis MTHt3 Ref.
FungiClavicipitaceaeClaviceps paspali Ref.
FungiClavicipitaceaeClaviceps purpurea Ref.
PlantaeConvolvulaceaeArgyreia nervosa Ref.
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OrganismClaviceps purpurea
ReferenceHarborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter20