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

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ChEBI Name 2-O-sinapoyl-D-glucaric acid
ChEBI ID CHEBI:49198
ChEBI ASCII Name 2-O-sinapoyl-D-glucaric acid
Definition The 2-O-sinapoyl derivative of D-glucaric acid.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C17H20O12
Net Charge 0
Average Mass 416.33350
Monoisotopic Mass 416.09548
InChI InChI=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
InChIKey XQQYFEOTBHJJDK-GRRSETRSSA-N
SMILES COc1cc(cc(OC)c1O)\C=C\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C(O)=O)C(O)=O
ChEBI Ontology
Outgoing 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 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
Last Modified
23 August 2010