input word = C00053387

Metabolite InformationStructural formula
Name Kahweol
Formula C20H26O3
Mw 314.1881947
CAS RN 6894-43-5
C_ID C00053387
InChIKey JEKMKNDURXDJAD-HWUKTEKMSA-N
InChICode InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1
SMILES C[C@@]12C=Cc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRubiaceaeCoffea arabica Ref.
PlantaeRubiaceaeCoffea canephora Ref.
--Caffea sp. Ref.
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OrganismCoffea arabica
ReferenceNieber, K., Planta Me., 83, (2017), 1256-1263.