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CHEBI:168451 - 6-{[6,7-dihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.0?,??.0?,?.0??,??]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-15-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:168451
ChEBI Name6-{[6,7-dihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.0?,??.0?,?.0??,??]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-15-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H38O13
Net Charge0
Average Mass678.687
Monoisotopic Mass678.23124
SMILESCC(C)=CCc1c2c(c(OC3OC(C(=O)O)C(O)C(O)C3O)c3c(=O)c4c(oc13)-c1cc(O)c(O)cc1OC4C=C(C)C)C=CC(C)(C)O2
InChIInChI=1S/C36H38O13/c1-14(2)7-8-16-29-17(9-10-36(5,6)49-29)31(47-35-28(42)26(40)27(41)33(48-35)34(43)44)24-25(39)23-22(11-15(3)4)45-21-13-20(38)19(37)12-18(21)32(23)46-30(16)24/h7,9-13,22,26-28,33,35,37-38,40-42H,8H2,1-6H3,(H,43,44)
InChIKeyPGYZHQBXOJLLRA-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-{[6,7-dihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.0?,??.0?,?.0??,??]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-15-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168451) is a extended flavonoid (CHEBI:71037)
IUPAC Name 
6-[[6,7-dihydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-15-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0130485HMDB