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

ChEBI IDCHEBI:70483
ChEBI Name(S)-1'-methylhexyl caffeate
Stars
ASCII Name(S)-1'-methylhexyl caffeate
DefinitionAn 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.
Last Modified15 April 2015
DownloadsMolfile
FormulaC16H22O4
Net Charge0
Average Mass278.348
Monoisotopic Mass278.15181
SMILESCCCCC[C@H](C)OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=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
InChIKeyNCSRSZJMEGATGP-OANVXVOSSA-N
Species of MetaboliteComponentSourceComments
Piper sanguineispicum (IPNI:199083-2) leaf (BTO:0000713) PubMed (20954722) 90% ethanolic extract of dried leaves
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
(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 NumbersSources
Reaxys:21092026Reaxys
Citations