input word = C00002733

Metabolite InformationStructural formula
Name 1,3-Dicaffeoylquinic acid
Formula C25H24O12
Mw 516.12677623
CAS RN 30964-13-7
C_ID C00002733 ,
InChIKey YDDUMTOHNYZQPO-OSTSEAKANA-N
InChICode InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
SMILES O([C@]1(C[C@H]([C@H]([C@@H](C1)O)O)OC(=O)/C=C/c1cc(c(cc1)O)O)C(=O)O)C(=O)/C=C/c1cc(c(cc1)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeCynara cardunculus Ref.
PlantaeAsteraceaeCynara scolymus Ref.
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