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CHEBI:169076 - 6-(4-{5,7-dihydroxy-3-[(2Z)-4-hydroxy-3-(4-methylpent-3-en-1-yl)but-2-en-1-yl]-6-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl}-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:169076
ChEBI Name6-(4-{5,7-dihydroxy-3-[(2Z)-4-hydroxy-3-(4-methylpent-3-en-1-yl)but-2-en-1-yl]-6-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl}-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H42O13
Net Charge0
Average Mass682.719
Monoisotopic Mass682.26254
SMILESCC(C)=CCC/C(=C/Cc1c(-c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc2O)oc2cc(O)c(CC=C(C)C)c(O)c2c1=O)CO
InChIInChI=1S/C36H42O13/c1-17(2)6-5-7-19(16-37)9-12-23-29(41)27-26(15-25(39)21(28(27)40)11-8-18(3)4)48-33(23)22-13-10-20(14-24(22)38)47-36-32(44)30(42)31(43)34(49-36)35(45)46/h6,8-10,13-15,30-32,34,36-40,42-44H,5,7,11-12,16H2,1-4H3,(H,45,46)/b19-9-
InChIKeyMAJQNHUOZHTOTL-OCKHKDLRSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
6-(4-{5,7-dihydroxy-3-[(2Z)-4-hydroxy-3-(4-methylpent-3-en-1-yl)but-2-en-1-yl]-6-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl}-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169076) is a flavonoids (CHEBI:72544)
6-(4-{5,7-dihydroxy-3-[(2Z)-4-hydroxy-3-(4-methylpent-3-en-1-yl)but-2-en-1-yl]-6-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl}-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169076) is a β-D-glucosiduronic acid (CHEBI:15341)
IUPAC Name 
6-[4-[5,7-dihydroxy-3-[(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dienyl]-6-(3-methylbut-2-enyl)-4-oxochromen-2-yl]-3-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0129746HMDB