CHEBI:168790 - [(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl][1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium

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ChEBI Name [(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl][1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium
ChEBI ID CHEBI:168790
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H27O13
Net Charge +1
Average Mass 595.532
Monoisotopic Mass 595.14462
InChI InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1
InChIKey QAOBEOXFSUJDJL-UHFFFAOYSA-O
SMILES O1C(C(O)C(O)C(O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5
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 [(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl][1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium (CHEBI:168790) is a flavonoids (CHEBI:72544)
[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl][1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium (CHEBI:168790) is a glycoside (CHEBI:24400)
IUPAC Name
[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual Xrefs Databases
24808209 ChemSpider
HMDB0128657 HMDB
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