input word = C00063528

Metabolite InformationStructural formula
Name 3-Feruloyl-4-caffeoylquinic acid
Formula C26H26O12
Mw 530.1424263
CAS RN 96990-65-7
C_ID C00063528
InChIKey SDMADMBVKYOYQN-UNMCOINBSA-N
InChICode InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-8-22(31)37-21-13-26(35,25(33)34)12-19(30)24(21)38-23(32)9-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/t19-,21-,24-,26+/m1/s1;InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-8-22(31)37-21-13-26(35,25(33)34)12-19(30)24(21)38-23(32)9-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-5+,9-4+/t19-,21-,24-,26+/m1/s1
SMILES COc1cc(C=CC(=O)OC2CC(O)(C(=O)O)CC(O)C2OC(=O)C=Cc2ccc(O)c(O)c2)ccc1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeArtemisia annua Ref.
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