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CHEBI:168712 - 3,4,5-trihydroxy-6-{[4-(4-hydroxyphenyl)-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-2H,8H-pyrano[2,3-f]chromen-5-yl]oxy}oxane-2-carboxylic acid

ChEBI IDCHEBI:168712
ChEBI Name3,4,5-trihydroxy-6-{[4-(4-hydroxyphenyl)-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-2H,8H-pyrano[2,3-f]chromen-5-yl]oxy}oxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H30O12
Net Charge0
Average Mass582.558
Monoisotopic Mass582.17373
SMILESCC(C)C(=O)c1c2c(c3oc(=O)cc(-c4ccc(O)cc4)c3c1OC1OC(C(=O)O)C(O)C(O)C1O)C=CC(C)(C)O2
InChIInChI=1S/C30H30O12/c1-12(2)20(33)19-25-15(9-10-30(3,4)42-25)24-18(16(11-17(32)39-24)13-5-7-14(31)8-6-13)26(19)40-29-23(36)21(34)22(35)27(41-29)28(37)38/h5-12,21-23,27,29,31,34-36H,1-4H3,(H,37,38)
InChIKeyVUHKDAJWNBVMIX-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)
3,4,5-trihydroxy-6-{[4-(4-hydroxyphenyl)-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-2H,8H-pyrano[2,3-f]chromen-5-yl]oxy}oxane-2-carboxylic acid (CHEBI:168712) is a coumarins (CHEBI:23403)
3,4,5-trihydroxy-6-{[4-(4-hydroxyphenyl)-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-2H,8H-pyrano[2,3-f]chromen-5-yl]oxy}oxane-2-carboxylic acid (CHEBI:168712) is a glycoside (CHEBI:24400)
IUPAC Name 
3,4,5-trihydroxy-6-[4-(4-hydroxyphenyl)-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxopyrano[2,3-h]chromen-5-yl]oxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0126103HMDB