input word = C00012282

Metabolite InformationStructural formula
Name Repandin A
Formula C25H32O10
Mw 492.19954724
CAS RN 71155-66-3
C_ID C00012282 ,
InChIKey MCMVELHRFXLYOT-WAEZOIHFNA-N
InChICode InChI=1S/C25H32O10/c1-7-15(11-26)24(30)35-21-17-14(5)23(29)34-20(17)18(27)13(4)9-8-10-16(25(31)32-6)19(21)33-22(28)12(2)3/h7,10,12,17-21,26-27H,4-5,8-9,11H2,1-3,6H3/b15-7+,16-10+/t17-,18+,19+,20-,21+/m0/s1
SMILES [C@@H]12[C@H](OC(=O)C1=C)[C@@H](C(=C)CC/C=C(\[C@H]([C@@H]2OC(=O)/C(=C/C)/CO)OC(=O)C(C)C)/C(=O)OC)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeTetragonotheca repanda Ref.
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OrganismTetragonotheca repanda
ReferenceSeaman,J.Org.Chem.,44,(1979),3400

Quijano,Phytochem.,23,(1984),829