input word = C00003452

Metabolite InformationStructural formula
Name Marrubiin
Formula C20H28O4
Mw 332.19875938
CAS RN 465-92-9
C_ID C00003452 ,
InChIKey HQLLRHCTVDVUJB-HODPRWLVNA-N
InChICode InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1
SMILES C1C[C@]2([C@H]3[C@](C1)([C@]([C@@H](C[C@H]3OC2=O)C)(CCc1cocc1)O)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeMarrubium cylleneum Ref.
PlantaeLabiataeMarrubium globosum ssp. globosum Ref.
PlantaeLabiataeMarrubium vulgare Ref.
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