input word = C00012794

Metabolite InformationStructural formula
Name Ivanuol
[1R-(1alpha,2beta,4abeta,5beta,6beta,8aalpha)]-Decahydro-8a-methyl-4-methylene-6-(1-methylethyl)-1,2,5-naphthalenetriol 2-acetate 5-benzoate
Formula C24H32O5
Mw 400.22497413
CAS RN 73809-95-7
C_ID C00012794 ,
InChIKey UEZQKXQUGANOKW-ZJFSCURMNA-N
InChICode InChI=1S/C24H32O5/c1-14(2)18-11-12-24(5)20(15(3)13-19(22(24)26)28-16(4)25)21(18)29-23(27)17-9-7-6-8-10-17/h6-10,14,18-22,26H,3,11-13H2,1-2,4-5H3/t18-,19-,20+,21-,22+,24+/m1/s1
SMILES C=C1C[C@@H](OC(C)=O)[C@H](O)[C@@]2(C)CCC(C(C)C)[C@@H](OC(=O)c3ccccc3)[C@H]12
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeIva annua Ref.
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