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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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ChEBI Name 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 ID CHEBI:181751
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H30O12
Net Charge 0
Average Mass 546.525
Monoisotopic Mass 546.17373
InChI InChI=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+
InChIKey GQMNGGACVSAOEC-ZZXKWVIFSA-N
SMILES O(C1CC(O)(CC(O)C1O)C(O)=O)C(=O)/C=C/C2=CC=3C(C(OC3C(OC)=C2)C4=CC(OC)=C(O)C=C4)CO
ChEBI Ontology
Outgoing 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
Manual Xref Database
22943407 ChemSpider
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