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CHEBI:178007 - 5-O-trans-caffeoylquinic acid

ChEBI IDCHEBI:178007
ChEBI Name5-O-trans-caffeoylquinic acid
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Last Modified13 September 2021
Submittermwilliams
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FormulaC16H18O9
Net Charge0
Average Mass354.311
Monoisotopic Mass354.09508
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OC1C[C@@](O)(C(=O)O)CC(O)C1O
InChIInChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11?,12?,14?,16-/m1/s1
InChIKeyCWVRJTMFETXNAD-FDEOVNINSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
5-O-trans-caffeoylquinic acid (CHEBI:178007) is a cinnamate ester (CHEBI:36087)
5-O-trans-caffeoylquinic acid (CHEBI:178007) is a cyclitol carboxylic acid (CHEBI:36123)