input word = C00034768

Metabolite InformationStructural formula
Name 4,5-Dicaffeoylquinic acid
sochlorogenic acid c
Formula C25H24O12
Mw 516.12677623
CAS RN 57378-72-0
C_ID C00034768 ,
InChIKey UFCLZKMFXSILNL-OSTSEAKANA-N
InChICode InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
SMILES C1[C@](C[C@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1cc(c(cc1)O)O)OC(=O)/C=C/c1cc(c(cc1)O)O)(O)C(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApiaceaeDaucus carota Ref.
PlantaeAsteraceaeArnica montana cv.ARBO Ref.
PlantaeAsteraceaeArtemisia annua Ref.
PlantaeChloranthaceaeSarcandra glabra Ref.
PlantaeSolanaceaeNicotiana tabacum Ref.
PlantaeVerbenaceaeVerbena officinalis Ref.
--Brazilian propolis Ref.
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