input word = C00029948

Metabolite InformationStructural formula
Name Chlorogenic acid methyl ester
Methyl 5-O-caffeoylquinate
Methyl chlorogenate
Formula C17H20O9
Mw 368.11073224
CAS RN 29708-87-0
C_ID C00029948 ,
InChIKey MZNIJRAPCCELQX-BADWVSBWNA-N
InChICode InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1
SMILES C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)OC)O)OC(=O)/C=C/c1cc(c(cc1)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
AnimaliaBovidaeBos taurus domesticus GMELIN Ref.
BacteriaMyroidaceaeMyroides sp. SM1 Ref.
FungiTrichocomaceaePenicillium sp. SA29 Ref.
PlantaeApocynaceaeTrachelospermum asiaticum var.intermedium Ref.
PlantaeAsteraceaeAgeratina adenophora Ref.
PlantaeAsteraceaeSaussurea medusa Ref.
PlantaeEucommiaceaeEucommia ulmoides Ref.
PlantaeRubiaceaeAdina racemosa Ref.
PlantaeRubiaceaeSinoadina Racemosa Ref.
PlantaeSapotaceaeManilkara zapota cv.Tikal Ref.
PlantaeVittariaceaeVittaria anguste-elongata Ref.
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OrganismEucommia ulmoides
ReferenceFan, et al., Yaoxue Tongbao, 14, (1979), 404.

XIE, et al., Chem Pharm Bull, 53, (2005), 1416.

Itoh, et al., Journal of Natural Products, 66, (2003), 1212