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CHEBI:70695 - (+)-(3R)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene

ChEBI IDCHEBI:70695
ChEBI Name(+)-(3R)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene
Stars
ASCII Name(+)-(3R)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene
DefinitionA diarylheptanoid that is (6E)-6-heptene substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis.
Last Modified25 March 2015
DownloadsMolfile
FormulaC21H24O5
Net Charge0
Average Mass356.418
Monoisotopic Mass356.16237
SMILESCC(=O)O[C@H](CC/C=C/c1ccc(O)cc1)CCc1ccc(O)c(O)c1
InChIInChI=1S/C21H24O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h2,4,6-7,9-11,13-14,19,23-25H,3,5,8,12H2,1H3/b4-2+/t19-/m1/s1
InChIKeyQSIWSPJKOPVWIU-NLJSWGTCSA-N
Species of MetaboliteComponentSourceComments
Curcuma kwangsiensis (ncbitaxon:136216) rhizome (BTO:0001181) DOI (10.1021/np100392m) 70% ethanolic extract of rhizomes
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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)
(+)-(3R)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene (CHEBI:70695) has role plant metabolite (CHEBI:76924)
(+)-(3R)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene (CHEBI:70695) is a acetate ester (CHEBI:47622)
(+)-(3R)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene (CHEBI:70695) is a catechols (CHEBI:33566)
(+)-(3R)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene (CHEBI:70695) is a diarylheptanoid (CHEBI:78802)
IUPAC Name 
(3R,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-6-en-3-yl acetate
Registry NumbersSources
Reaxys:21038428Reaxys