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CHEBI:181751 - 1,3,4-Trihydroxy-5-[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid

ChEBI IDCHEBI:181751
ChEBI Name1,3,4-Trihydroxy-5-[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H30O12
Net Charge0
Average Mass546.525
Monoisotopic Mass546.17373
SMILESCOc1cc(C2Oc3c(OC)cc(/C=C/C(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3C2CO)ccc1O
InChIInChI=1S/C27H30O12/c1-36-19-9-14(4-5-17(19)29)24-16(12-28)15-7-13(8-20(37-2)25(15)39-24)3-6-22(31)38-21-11-27(35,26(33)34)10-18(30)23(21)32/h3-9,16,18,21,23-24,28-30,32,35H,10-12H2,1-2H3,(H,33,34)/b6-3+
InChIKeyGQMNGGACVSAOEC-ZZXKWVIFSA-N
ChEBI Ontology
Outgoing Relation(s)
1,3,4-Trihydroxy-5-[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid (CHEBI:181751) is a benzofurans (CHEBI:35259)
IUPAC Name 
1,3,4-trihydroxy-5-[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzouran-5-yl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid
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