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CHEBI:190733 - 6-{[10-butanoyl-3-hydroxy-2,2-dimethyl-8-oxo-6-(prop-2-en-1-yl)-2H,3H,4H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:190733
ChEBI Name6-{[10-butanoyl-3-hydroxy-2,2-dimethyl-8-oxo-6-(prop-2-en-1-yl)-2H,3H,4H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H32O12
Net Charge0
Average Mass548.541
Monoisotopic Mass548.18938
SMILESC=CCc1cc(=O)oc2c(C(=O)CCC)c3c(c(OC4OC(C(=O)O)C(O)C(O)C4O)c12)CC(O)C(C)(C)O3
InChIInChI=1S/C27H32O12/c1-5-7-11-9-15(30)36-23-16(11)21(37-26-20(33)18(31)19(32)24(38-26)25(34)35)12-10-14(29)27(3,4)39-22(12)17(23)13(28)8-6-2/h5,9,14,18-20,24,26,29,31-33H,1,6-8,10H2,2-4H3,(H,34,35)
InChIKeyDFBKAUYCKKZYLL-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Oryza sativa (ncbitaxon:4530) root (BTO:0001188) MetaboLights (MTBLS4362)
ChEBI Ontology
Outgoing Relation(s)
6-{[10-butanoyl-3-hydroxy-2,2-dimethyl-8-oxo-6-(prop-2-en-1-yl)-2H,3H,4H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:190733) is a glycoside (CHEBI:24400)
IUPAC Name 
6-[(10-butanoyl-3-hydroxy-2,2-dimethyl-8-oxo-6-prop-2-enyl-3,4-dihydropyrano[3,2-g]chromen-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0130115HMDB