input word = C00051769

Metabolite InformationStructural formula
Name Dihydroergosine
Formula C30H39N5O5
Mw 549.29511939
CAS RN
C_ID C00051769
InChIKey
InChICode InChI=1S/C30H39N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,14,16,18,20,22-24,31,39H,6,9-13,15H2,1-4H3,(H,32,36)/t18-,20?,22?,23+,24?,29-,30+/m1/s1
SMILES CC(C)C[C@H]1C(=O)N2CCCC2[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3CC4c5cccc6[nH]cc(c56)CC4N(C)C3)C(=O)N12
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
FungiClavicipitaceaeClaviceps africana Ref.
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OrganismClaviceps africana
ReferenceS.L.Robinson et al., Toxin,7,(2015),201-208