CHEBI:169196 - 4-(2,4-dihydroxyphenyl)-2-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,6-dihydroxyphenyl}-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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ChEBI Name 4-(2,4-dihydroxyphenyl)-2-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,6-dihydroxyphenyl}-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
ChEBI ID CHEBI:169196
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H28O10
Net Charge 0
Average Mass 536.533
Monoisotopic Mass 536.16825
InChI InChI=1S/C29H28O10/c1-29-12-18(16-6-5-15(31)11-22(16)35)23(28(37)38)25(27(29)39-29)24-20(33)9-7-17(26(24)36)19(32)8-3-13-2-4-14(30)10-21(13)34/h2,4-7,9-11,18,23,25,27,30-31,33-36H,3,8,12H2,1H3,(H,37,38)
InChIKey QSAMMCCRIHLJCC-UHFFFAOYSA-N
SMILES O1C2(C1C(C(C(C2)C3=C(O)C=C(O)C=C3)C(O)=O)C=4C(O)=C(C=CC4O)C(=O)CCC5=C(O)C=C(O)C=C5)C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 4-(2,4-dihydroxyphenyl)-2-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,6-dihydroxyphenyl}-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CHEBI:169196) is a chalcones (CHEBI:23086)
IUPAC Name
4-(2,4-dihydroxyphenyl)-2-[3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,6-dihydroxyphenyl]-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
Manual Xrefs Databases
74886639 ChemSpider
HMDB0126483 HMDB
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