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CHEBI:168129 - Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide

ChEBI IDCHEBI:168129
ChEBI NameApigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H40O25
Net Charge0
Average Mass944.757
Monoisotopic Mass944.18587
SMILESO=C(/C=C/c1ccc(O)cc1)OC1C(OC2C(Oc3ccc(-c4cc(=O)c5c(O)cc(OC6OC(C(=O)O)C(O)C(O)C6O)cc5o4)cc3)OC(C(=O)O)C(O)C2O)OC(C(=O)O)C(O)C1O
InChIInChI=1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(46)63-35-29(51)27(49)34(39(58)59)66-42(35)67-36-30(52)28(50)33(38(56)57)65-41(36)60-17-8-4-15(5-9-17)21-13-20(45)24-19(44)11-18(12-22(24)62-21)61-40-31(53)25(47)26(48)32(64-40)37(54)55/h1-13,25-36,40-44,47-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+
InChIKeyKZBJNNPIVYBZOA-XCVCLJGOSA-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)
Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide (CHEBI:168129) is a flavonoids (CHEBI:72544)
Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide (CHEBI:168129) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
6-[2-[4-[6-carboxy-3-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0038296HMDB