ChEBI

CHEBI:169053 - 6-{[2-(2,4-dihydroxyphenyl)-5-hydroxy-3-[(6E)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]-6-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI Name 6-{[2-(2,4-dihydroxyphenyl)-5-hydroxy-3-[(6E)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]-6-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChEBI ID CHEBI:169053 Stars This entity has been manually annotated by a third party. Submitter MetaboLights Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C36H42O13 Net Charge 0 Average Mass 682.719 Monoisotopic Mass 682.26254 InChI InChI=1S/C36H42O13/c1-17(2)8-11-22-25(48-36-32(44)30(42)31(43)34(49-36)35(45)46)15-26-27(28(22)40)29(41)23(12-9-18(3)6-5-7-19(4)16-37)33(47-26)21-13-10-20(38)14-24(21)39/h7-10,13-15,30-32,34,36-40,42-44H,5-6,11-12,16H2,1-4H3,(H,45,46)/b18-9-,19-7+ InChIKey YEXQAKTTXSLRHP-HIWZCGDISA-N SMILES O1C(OC2=C(C(O)=C3C(OC(=C(C3=O)C/C=C(\CC/C=C(/CO)\C)/C)C4=C(O)C=C(O)C=C4)=C2)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O 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-(2,4-dihydroxyphenyl)-5-hydroxy-3-[(6E)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]-6-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169053) is a flavonoids (CHEBI:72544) 6-{[2-(2,4-dihydroxyphenyl)-5-hydroxy-3-[(6E)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]-6-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169053) is a glucosiduronic acid (CHEBI:24302) IUPAC Name 6-[2-(2,4-dihydroxyphenyl)-5-hydroxy-3-[(2Z,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-6-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid