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CHEBI:185541 - 6-[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:185541
ChEBI Name6-[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H20O13
Net Charge0
Average Mass444.345
Monoisotopic Mass444.09039
SMILESCOc1c(C2OC2C(=O)OC2OC(C(=O)O)C(O)C(O)C2O)cc2c(c1OC)OCO2
InChIInChI=1S/C18H20O13/c1-25-10-5(3-6-12(14(10)26-2)28-4-27-6)11-15(29-11)17(24)31-18-9(21)7(19)8(20)13(30-18)16(22)23/h3,7-9,11,13,15,18-21H,4H2,1-2H3,(H,22,23)
InChIKeyMPPRZZNOLYXNSI-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
ChEBI Ontology
Outgoing Relation(s)
6-[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:185541) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
6-[3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxirane-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0128722HMDB