input word = C00044603

Metabolite InformationStructural formula
Name Butyl chlorogenate
Formula C20H26O9
Mw 410.15768243
CAS RN 1018831-70-3
C_ID C00044603 ,
InChIKey VNLREARKISTOAD-OBFLYOGANA-N
InChICode InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5+/t15-,16-,18-,20+/m1/s1
SMILES c1(cc(c(cc1)O)O)/C=C/C(=O)O[C@@H]1C[C@](C[C@H]([C@H]1O)O)(O)C(=O)OCCCC
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRubiaceaeAdina racemosa Ref.
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