input word = C00023347

Metabolite InformationStructural formula
Name (13S)-Premarrubiin
Formula C20H28O4
Mw 332.19875938
CAS RN 72059-02-0
C_ID C00023347 ,
InChIKey OQLCWZJEAYGVQE-XJIGIOMCNA-N
InChICode InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3/t13-,14-,15+,17+,18+,19+,20-/m1/s1
SMILES C1C[C@]2([C@H]3[C@](C1)([C@@]1([C@@H](C[C@H]3OC2=O)C)O[C@]2(CC1)COC=C2)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeMarrubium vulgare Ref.
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OrganismMarrubium vulgare
ReferenceLaonigro,Gazz. Chim. Ital.,109,(1979),145