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CHEBI:27993 - 1,2-di-O-sinapoyl-β-D-glucose

ChEBI IDCHEBI:27993
ChEBI Name1,2-di-O-sinapoyl-β-D-glucose
Stars
ASCII Name1,2-di-O-sinapoyl-beta-D-glucose
DefinitionAn O-acyl carbohydrate that is β-D-glucose carrying sinapoyl groups at the 1- and 2-positions.
Secondary ChEBI IDsCHEBI:487, CHEBI:11142, CHEBI:18870
Last Modified22 August 2018
DownloadsMolfile
FormulaC28H32O14
Net Charge0
Average Mass592.550
Monoisotopic Mass592.17921
SMILESCOc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIInChI=1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1
InChIKeyKQDOTXAUJBODDM-STUNQXDBSA-N
ChEBI Ontology
Outgoing Relation(s)
1,2-di-O-sinapoyl-β-D-glucose (CHEBI:27993) has functional parent trans-sinapic acid (CHEBI:15714)
1,2-di-O-sinapoyl-β-D-glucose (CHEBI:27993) has functional parent β-D-glucose (CHEBI:15903)
1,2-di-O-sinapoyl-β-D-glucose (CHEBI:27993) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name 
1-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-β-D-glucopyranose
Synonyms  Source
1,2-bis-O-sinapoyl-beta-D-glucosideChEBI
1,2-Bis-O-sinapoyl-beta-D-glucosideKEGG COMPOUND
sinapoyl 2-O-sinapoyl-β-D-glucosideChEBI
UniProt Name  Source
1,2-di-O-sinapoyl β-D-glucoseUniProt
Manual XrefsDatabases
C04275KEGG COMPOUND
Registry NumbersSources
Reaxys:6993672Reaxys