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CHEBI:49198 - 2-O-sinapoyl-D-glucaric acid

ChEBI IDCHEBI:49198
ChEBI Name2-O-sinapoyl-D-glucaric acid
Stars
ASCII Name2-O-sinapoyl-D-glucaric acid
DefinitionThe 2-O-sinapoyl derivative of D-glucaric acid.
Last Modified23 August 2010
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC17H20O12
Net Charge0
Average Mass416.335
Monoisotopic Mass416.09548
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)cc(OC)c1O
InChIInChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/b4-3+/t12-,13-,14-,15+/m0/s1
InChIKeyXQQYFEOTBHJJDK-GRRSETRSSA-N
ChEBI Ontology
Outgoing Relation(s)
2-O-sinapoyl-D-glucaric acid (CHEBI:49198) is a O-sinapoyl-D-glucaric acid (CHEBI:46638)
2-O-sinapoyl-D-glucaric acid (CHEBI:49198) is conjugate acid of 2-O-sinapoyl-D-glucarate(2−) (CHEBI:58793)
Incoming Relation(s)
2-O-sinapoyl-D-glucarate(2−) (CHEBI:58793) is conjugate base of 2-O-sinapoyl-D-glucaric acid (CHEBI:49198)
IUPAC Name 
2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucaric acid