input word = C00049091

Metabolite InformationStructural formula
Name 5-Caffeoyl quinic acid
(+)-5-Caffeoyl quinic acid
Formula C16H18O9
Mw 354.09508217
CAS RN 202650-88-2
C_ID C00049091 ,
InChIKey CWVRJTMFETXNAD-SUJLCHAGNA-N
InChICode InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
SMILES c1(cc(c(cc1)O)O)/C=C/C(=O)O[C@@H]1C[C@@](C[C@H]([C@H]1O)O)(C(=O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeArtemisia annua Ref.
PlantaeAsteraceaeDichrocephala bicolor Ref.
PlantaeCruciferaeArabidopsis thaliana Ref.
--Caffea sp. Ref.
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