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CHEBI:169007 - 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone

ChEBI IDCHEBI:169007
ChEBI Name3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H32O25
Net Charge0
Average Mass936.693
Monoisotopic Mass936.12327
SMILESCC(=O)c1c(O)cc(O)c(C2OC3COC(=O)c4c(cc(O)c(O)c4O)-c4cc(O)c(O)c(O)c4C(=O)OC3C(OC(=O)c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(O)c(O)c(O)c2)c1O
InChIInChI=1S/C42H32O25/c1-10(43)24-15(44)8-16(45)27(32(24)56)36-38(67-40(60)12-4-19(48)29(53)20(49)5-12)37(66-39(59)11-2-17(46)28(52)18(47)3-11)35-23(64-36)9-63-41(61)25-13(6-21(50)30(54)33(25)57)14-7-22(51)31(55)34(58)26(14)42(62)65-35/h2-8,23,35-38,44-58H,9H2,1H3
InChIKeyMSGAMBMKPONZHA-UHFFFAOYSA-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)
3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone (CHEBI:169007) has functional parent tetracarboxylic acid (CHEBI:35742)
3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone (CHEBI:169007) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[13-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5,6,20,21,22-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Manual XrefsDatabases
HMDB0040628HMDB
35014982ChemSpider