input word = C00029511

Metabolite InformationStructural formula
Name 3-O-Coumaroylquinic acid
3-O-p-Coumaroylquinic acid
3-O-p-Coumaroyl quinic acid
Formula C16H18O8
Mw 338.10016755
CAS RN 1899-30-5
C_ID C00029511 ,
InChIKey BMRSEYFENKXDIS-BDZIJADZNA-N
InChICode InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1
SMILES C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)(O)C(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeCichorium intybus Ref.
PlantaeAsteraceaeSolidago altissima L. Ref.
PlantaeCruciferaeBrassica oleracea Ref.
PlantaeEricaceaeRhododendron catawbiense Ref.
PlantaeEricaceaeRhododendron fortunei Ref.
PlantaeEricaceaeRhododendron galactinum Ref.
PlantaeEricaceaeRhododendron kaempferi Ref.
PlantaeEricaceaeRhododendron micranthum Ref.
PlantaeEricaceaeRhododendron ponticum Ref.
PlantaeEricaceaeRhododendron sp. Ref.
PlantaeHypericaceaeHypericum perforatum Ref.
PlantaeMyrtaceaeKunzea ambigua Ref.
PlantaeRosaceaePrunus avium Ref.
--Caffea sp. Ref.
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