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CHEBI:191525 - Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide]

ChEBI IDCHEBI:191525
ChEBI NameApigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide]
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H40O25
Net Charge0
Average Mass944.757
Monoisotopic Mass944.18587
SMILESO=C(/C=C/c1ccc(O)cc1)OC1C(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)OC(C(=O)O)C(O)C2O)OC(C(=O)O)C(O)C1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(47)62-36-31(63-40-29(52)25(48)26(49)32(64-40)37(54)55)30(53)34(39(58)59)66-42(36)67-35-28(51)27(50)33(38(56)57)65-41(35)60-18-11-19(45)24-20(46)13-21(61-22(24)12-18)15-4-8-17(44)9-5-15/h1-13,25-36,40-45,48-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+
InChIKeyXBLARMNPRFOJOC-XCVCLJGOSA-N
Species of MetaboliteComponentSourceComments
Ulmus parvifolia (ncbitaxon:63058)
bark (BTO:0001301) MetaboLights (MTBLS4572)
seed (BTO:0001226) MetaboLights (MTBLS4572)
ChEBI Ontology
Outgoing Relation(s)
Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] (CHEBI:191525) is a flavonoids (CHEBI:72544)
Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] (CHEBI:191525) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0038297HMDB