CHEBI:168603 - 6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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ChEBI Name 6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
ChEBI ID CHEBI:168603
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H28O17
Net Charge 0
Average Mass 624.504
Monoisotopic Mass 624.13265
InChI InChI=1S/C27H28O17/c28-6-14-17(33)18(34)20(36)24(42-14)16-13(43-27-22(38)19(35)21(37)25(44-27)26(39)40)5-11(32)15-10(31)4-12(41-23(15)16)7-1-2-8(29)9(30)3-7/h1-5,14,17-22,24-25,27-30,32-38H,6H2,(H,39,40)
InChIKey NMGMTULFLAWYRY-UHFFFAOYSA-N
SMILES O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C(O)C4=C2OC(=CC4=O)C5=CC(O)=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)-5-hydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168603) is a flavonoids (CHEBI:72544)
6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168603) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name
6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual Xref Database
HMDB0127200 HMDB
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