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CHEBI:169718 - ({4-[2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid

ChEBI IDCHEBI:169718
ChEBI Name({4-[2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H34O10S
Net Charge0
Average Mass586.659
Monoisotopic Mass586.18727
SMILESCC(C)=CCC/C(C)=C\Cc1c(-c2ccc(O)cc2O)oc2cc(O)c(C/C=C(\C)COS(=O)(=O)O)c(O)c2c1=O
InChIInChI=1S/C30H34O10S/c1-17(2)6-5-7-18(3)8-12-23-29(35)27-26(40-30(23)22-13-10-20(31)14-24(22)32)15-25(33)21(28(27)34)11-9-19(4)16-39-41(36,37)38/h6,8-10,13-15,31-34H,5,7,11-12,16H2,1-4H3,(H,36,37,38)/b18-8-,19-9+
InChIKeyRWAJQTMKNXCGJA-NCEWWTOFSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
({4-[2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid (CHEBI:169718) is a flavones (CHEBI:24043)
IUPAC Name 
[(E)-4-[2-(2,4-dihydroxyphenyl)-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-oxochromen-6-yl]-2-methylbut-2-enyl] hydrogen sulate