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Ontologies▸slm▸classes▸CHEBI:85153   
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methyl 3,4-dicaffeoylquinateImported
http://purl.obolibrary.org/obo/CHEBI_85153

An alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 3 and 4 of methylquinate with two molecules of trans-caffeic acid respectively.

Defined bychebi
Exact Synonyms
methyl (1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate
Related Synonyms
methyl 3-caffeoyl-4-feruloylquinate
methyl 3-O-caffeoyl-4-O-feruloylquinate
    class Information
    charge

    0

    formula

    C27H28O12

    has_dbxref
    has_obo_namespace

    chebi_ontology

    inchi

    InChI=1S/C27H28O12/c1-36-21-12-16(4-8-18(21)29)6-10-24(33)39-25-20(31)13-27(35,26(34)37-2)14-22(25)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h3-12,20,22,25,28-31,35H,13-14H2,1-2H3/b9-5+,10-6+/t20-,22-,25+,27-/m1/s1

    inchikey

    RTLCSWCXZWROFK-XKHJDCLGSA-N

    in_subset

    3_STAR

    mass

    544.50400

    monoisotopicmass

    544.15808

    smiles

    COC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)\C=C\c2ccc(O)c(OC)c2)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1

    class Relations