input word = C00039428

Metabolite InformationStructural formula
Name Isochlorogenic acid
Formula C16H18O9
Mw 354.09508217
CAS RN 534-61-2
C_ID C00039428 ,
InChIKey CWVRJTMFETXNAD-AYDNUXNONA-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[C@H]([C@@H]([C@@H](C[C@]1(O)C(=O)O)OC(=O)/C=C\c1cc(c(cc1)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
Plantae--Lonicera japonica Ref.
PlantaeAsteraceaeCentaurea cyanus Ref.
PlantaeAsteraceaeCynara scolymus Ref.
PlantaeAsteraceaePterocaulon virgatum Ref.
PlantaeLamiaceaeBetonica officinalis Ref.
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