CHEBI:70483 - (S)-1'-methylhexyl caffeate

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ChEBI Name (S)-1'-methylhexyl caffeate
ChEBI ID CHEBI:70483
ChEBI ASCII Name (S)-1'-methylhexyl caffeate
Definition An alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with heptan-2-ol. It has been isolated from the leaves of Piper sanguineispicum.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C16H22O4
Net Charge 0
Average Mass 278.34350
Monoisotopic Mass 278.15181
InChI InChI=1S/C16H22O4/c1-3-4-5-6-12(2)20-16(19)10-8-13-7-9-14(17)15(18)11-13/h7-12,17-18H,3-6H2,1-2H3/b10-8+/t12-/m0/s1
InChIKey NCSRSZJMEGATGP-OANVXVOSSA-N
SMILES CCCCC[C@H](C)OC(=O)\C=C\c1ccc(O)c(O)c1
Metabolite of Species Details
Piper sanguineispicum (IPNI:199083-2) Found in leaf (BTO:0000713). 90% ethanolic extract of dried leaves See: PubMed
Roles Classification
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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (S)-1'-methylhexyl caffeate (CHEBI:70483) has role plant metabolite (CHEBI:76924)
(S)-1'-methylhexyl caffeate (CHEBI:70483) is a alkyl caffeate ester (CHEBI:65331)
IUPAC Name
(2S)-heptan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Registry Number Type Source
21092026 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
20954722 PubMed citation Europe PMC
Last Modified
15 April 2015