input word = C00029481

Metabolite InformationStructural formula
Name 3,5-Dicaffeoylquinic acid
3,5-di-O-caffeate
sochlorogenic acid a
Isochlorogenic acid A
Formula C25H24O12
Mw 516.12677623
CAS RN 2450-53-5
C_ID C00029481 ,
InChIKey KRZBCHWVBQOTNZ-RYUYRGTRNA-N
InChICode InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,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]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)(O)C(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
Plantae--Lonicera japonica Ref.
Plantae--Lonicera somolis Ref.
PlantaeApiaceaeChaerophyllum hirsutum Ref.
PlantaeApiaceaeDaucus carota Ref.
PlantaeApiaceaeOstericum koreanum Ref.
PlantaeAsteraceaeArnica montana cv.ARBO Ref.
PlantaeAsteraceaeArtemisia annua Ref.
PlantaeAsteraceaeArtemisia capillaris Ref.
PlantaeAsteraceaeBaccharis gaudichaudiana DC Ref.
PlantaeAsteraceaeCynara scolymus Ref.
PlantaeAsteraceaeLeontodon autumnalis Ref.
PlantaeConvolvulaceaeIpomoea batatas Ref.
PlantaeCruciferaeRaphanus sativus Ref.
PlantaeEricaceaeVaccinium arctostaphylos Ref.
PlantaeMoraceaeMorus alba Ref.
PlantaeRosaceaeCydonia oblonga Ref.
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