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CHEBI:169591 - 2-(2,6-dihydroxy-4-{6-hydroxy-7-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-1-benzofuran-2-yl}phenyl)-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-ene-1-carboxylic acid

ChEBI IDCHEBI:169591
ChEBI Name2-(2,6-dihydroxy-4-{6-hydroxy-7-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-1-benzofuran-2-yl}phenyl)-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-ene-1-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H32O9
Net Charge0
Average Mass572.610
Monoisotopic Mass572.20463
SMILESCC1=CC(c2c(O)cc(-c3cc4ccc(O)c(C/C=C(\C)CO)c4o3)cc2O)C(C(=O)O)C(c2ccc(O)cc2O)C1
InChIInChI=1S/C33H32O9/c1-16(15-34)3-6-22-25(36)8-4-18-13-29(42-32(18)22)19-11-27(38)31(28(39)12-19)24-10-17(2)9-23(30(24)33(40)41)21-7-5-20(35)14-26(21)37/h3-5,7-8,10-14,23-24,30,34-39H,6,9,15H2,1-2H3,(H,40,41)/b16-3+
InChIKeyLXNSOBFSDCJXAO-HQYXKAPLSA-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)
2-(2,6-dihydroxy-4-{6-hydroxy-7-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-1-benzofuran-2-yl}phenyl)-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-ene-1-carboxylic acid (CHEBI:169591) is a benzofurans (CHEBI:35259)
IUPAC Name 
2-[2,6-dihydroxy-4-[6-hydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1-benzouran-2-yl]phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-ene-1-carboxylic acid
Manual XrefsDatabases
HMDB0126154HMDB