CHEBI:173142 - 6-{4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

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ChEBI Name 6-{4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
ChEBI ID CHEBI:173142
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H32O12
Net Charge 0
Average Mass 548.541
Monoisotopic Mass 548.18938
InChI InChI=1S/C27H32O12/c1-27(2)11-15(29)19-17(39-27)10-16(36-3)18(20(19)30)14(28)9-6-12-4-7-13(8-5-12)37-26-23(33)21(31)22(32)24(38-26)25(34)35/h4-5,7-8,10,15,21-24,26,29-33H,6,9,11H2,1-3H3,(H,34,35)
InChIKey QVTIZLSZLDONCK-UHFFFAOYSA-N
SMILES O1C(CC(O)C=2C1=CC(OC)=C(C2O)C(=O)CCC3=CC=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)(C)C
Metabolite of Species Details
Rattus norvegicus (NCBI:txid10116) Found in feces (BTO:0000440). of strain [] See: MetaboLights Study
ChEBI Ontology
Outgoing 6-{4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:173142) is a flavonoids (CHEBI:72544)
6-{4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:173142) is a glycoside (CHEBI:24400)
IUPAC Name
6-[4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-oxopropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid