CHEBI:139424 - (3R,5R)-3,4,5-tris{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxycyclohexane-1-carboxylic acid

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ChEBI Name (3R,5R)-3,4,5-tris{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxycyclohexane-1-carboxylic acid
ChEBI ID CHEBI:139424
ChEBI ASCII Name (3R,5R)-3,4,5-tris{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxycyclohexane-1-carboxylic acid
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C34H30O15
Net Charge 0
Average Mass 678.594
Monoisotopic Mass 678.15847
InChI InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(46,33(44)45)17-28(48-30(42)11-5-19-2-8-22(36)25(39)14-19)32(27)49-31(43)12-6-20-3-9-23(37)26(40)15-20/h1-15,27-28,32,35-40,46H,16-17H2,(H,44,45)/b10-4+,11-5+,12-6+/t27-,28-,32?,34?/m1/s1
InChIKey OAFXTKGAKYAFSI-JFPZSYFPSA-N
SMILES O(C1[C@H](OC(=O)/C=C/C2=CC(O)=C(O)C=C2)CC(O)(C[C@H]1OC(=O)/C=C/C3=CC(O)=C(O)C=C3)C(O)=O)C(=O)/C=C/C4=CC(O)=C(O)C=C4
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via quinic acid )
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ChEBI Ontology
Outgoing (3R,5R)-3,4,5-tris{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxycyclohexane-1-carboxylic acid (CHEBI:139424) is a alkyl caffeate ester (CHEBI:65331)
(3R,5R)-3,4,5-tris{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxycyclohexane-1-carboxylic acid (CHEBI:139424) is a quinic acid (CHEBI:26493)
Manual Xref Database
4945033 ChemSpider
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Last Modified
15 January 2018