input word = C00012605

Metabolite InformationStructural formula
Name 7'-[1-(acetyloxy)ethyl]-7'-deoxo-2'-deoxy-3',4'-dihydroxyverrucarin A
Miotoxin C
Formula C31H42O11
Mw 590.27271219
CAS RN 93633-91-1
C_ID C00012605 ,
InChIKey FVICMOOJTXCWJF-CDJQDVQCNA-N
InChICode InChI=1S/C31H42O11/c1-18-10-11-30-16-38-27(35)14-28(4,36)22(33)15-37-21(19(2)40-20(3)32)8-6-7-9-26(34)42-23-13-25(41-24(30)12-18)31(17-39-31)29(23,30)5/h6-9,12,19,21-25,33,36H,10-11,13-17H2,1-5H3/b8-6+,9-7+/t19-,21-,22+,23+,24+,25+,28-,29+,30+,31-/m1/s1
SMILES C\1=C/C=C/C(=O)O[C@@H]2[C@]3([C@@]4(COC(=O)C[C@@]([C@H](CO[C@H]1[C@@H](C)OC(=O)C)O)(C)O)[C@@H](O[C@H]([C@@]13CO1)C2)C=C(CC4)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeBaccharis cordifolia Ref.
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OrganismBaccharis cordifolia
ReferenceHabermehl,Justus Liebigs Ann.Chem.,(1984),1746