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CHEBI:169653 - 6-{[3,14-dihydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0?,?.0??,??]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:169653
ChEBI Name6-{[3,14-dihydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0?,?.0??,??]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H26O11
Net Charge0
Average Mass514.483
Monoisotopic Mass514.14751
SMILESCC(C)=CCc1c(OC2OC(C(=O)O)C(O)C(O)C2O)cc2c(c1O)-c1oc3cc(O)ccc3c1CO2
InChIInChI=1S/C26H26O11/c1-10(2)3-5-13-16(36-26-22(31)20(29)21(30)24(37-26)25(32)33)8-17-18(19(13)28)23-14(9-34-17)12-6-4-11(27)7-15(12)35-23/h3-4,6-8,20-22,24,26-31H,5,9H2,1-2H3,(H,32,33)
InChIKeyZOVXNRDQPZNNEX-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)
6-{[3,14-dihydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0?,?.0??,??]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169653) is a pterocarpans (CHEBI:26377)
IUPAC Name 
6-[[1,9-dihydroxy-2-(3-methylbut-2-enyl)-6H-[1]benzouro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
74886813ChemSpider
HMDB0134914HMDB