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CHEBI:76588 - chartaceone A3

ChEBI IDCHEBI:76588
ChEBI Namechartaceone A3
Stars
DefinitionA chartaceone A with 2S, 5''R-configuration.
Last Modified5 December 2013
Submitternamrata
DownloadsMolfile
FormulaC28H26O6
Net Charge0
Average Mass458.510
Monoisotopic Mass458.17294
SMILESO=C(O)CCC[C@H](/C=C/c1ccccc1)c1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2
InChIInChI=1S/C28H26O6/c29-21-17-24-27(22(30)16-23(34-24)19-10-5-2-6-11-19)28(33)26(21)20(12-7-13-25(31)32)15-14-18-8-3-1-4-9-18/h1-6,8-11,14-15,17,20,23,29,33H,7,12-13,16H2,(H,31,32)/b15-14+/t20-,23+/m1/s1
InChIKeySBOVSSLXUHHHLZ-MRHSSXLISA-N
Roles Classification
Chemical Roles:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
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)
chartaceone A3 (CHEBI:76588) is a chartaceone A (CHEBI:76572)
Incoming Relation(s)
(±)-chartaceone A (CHEBI:68933) has part chartaceone A3 (CHEBI:76588)
IUPAC Name 
(5R,6E)-5-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromen-6-yl]-7-phenylhept-6-enoic acid
Registry NumbersSources
Reaxys:22123621Reaxys
Citations