CHEBI:187710 - 2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-4-methoxybenzene-1,3-diol

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ChEBI Name 2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-4-methoxybenzene-1,3-diol
ChEBI ID CHEBI:187710
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000064512333
Download Molfile XML SDF
Formula C40H40O10
Net Charge 0
Average Mass 680.750
Monoisotopic Mass 680.26215
InChI InChI=1S/C40H40O10/c1-20(2)5-11-27-31(43)14-13-28(37(27)47)38(48)35-29(26-12-10-25(42)19-33(26)45)15-21(3)16-30(35)36-34(46)17-23(40(50-4)39(36)49)7-6-22-8-9-24(41)18-32(22)44/h5-10,12-14,16-19,29-30,35,41-47,49H,11,15H2,1-4H3/b7-6+
InChIKey XCLMLKJHKGWLAM-VOTSOKGWSA-N
SMILES O=C(C1C(CC(=CC1C=2C(O)=C(OC)C(=CC2O)/C=C/C3=C(O)C=C(O)C=C3)C)C4=C(O)C=C(O)C=C4)C5=C(O)C(=C(O)C=C5)CC=C(C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via diarylheptanoid )
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ChEBI Ontology
Outgoing 2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-4-methoxybenzene-1,3-diol (CHEBI:187710) 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-dihydroxy-3-methoxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone
Manual Xref Database
HMDB0126353 HMDB
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