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CHEBI:169557 - 2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-(hydroxymethyl)cyclohex-2-en-1-yl}-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol

ChEBI IDCHEBI:169557
ChEBI Name2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-(hydroxymethyl)cyclohex-2-en-1-yl}-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H38O10
Net Charge0
Average Mass666.723
Monoisotopic Mass666.24650
SMILESCC(C)=CCc1c(O)ccc(C(=O)C2C(c3c(O)cc(/C=C/c4ccc(O)cc4O)cc3O)C=C(CO)CC2c2ccc(O)cc2O)c1O
InChIInChI=1S/C39H38O10/c1-20(2)3-9-27-31(43)12-11-28(38(27)48)39(49)36-29(26-10-8-25(42)18-33(26)45)13-22(19-40)14-30(36)37-34(46)15-21(16-35(37)47)4-5-23-6-7-24(41)17-32(23)44/h3-8,10-12,14-18,29-30,36,40-48H,9,13,19H2,1-2H3/b5-4+
InChIKeyWVWPUTNGENEOCM-SNAWJCMRSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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)
2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-(hydroxymethyl)cyclohex-2-en-1-yl}-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol (CHEBI:169557) is a diarylheptanoid (CHEBI:78802)
IUPAC Name 
[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[6-(2,4-dihydroxyphenyl)-2-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-(hydroxymethyl)cyclohex-3-en-1-yl]methanone
Manual XrefsDatabases
HMDB0126250HMDB
74886565ChemSpider