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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1,2-di-O-sinapoyl-β-D-glucose
ChEBI ID CHEBI:27993
ChEBI ASCII Name 1,2-di-O-sinapoyl-beta-D-glucose
Definition An O-acyl carbohydrate that is β-D-glucose carrying sinapoyl groups at the 1- and 2-positions.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:18870, CHEBI:487, CHEBI:11142
Supplier Information
Download Molfile XML SDF
Formula C28H32O14
Net Charge 0
Average Mass 592.54528
Monoisotopic Mass 592.17921
InChI InChI=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
InChIKey KQDOTXAUJBODDM-STUNQXDBSA-N
SMILES COc1cc(\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
ChEBI Ontology
Outgoing 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) has functional parent trans-sinapic acid (CHEBI:15714)
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 Sources
1,2-Bis-O-sinapoyl-beta-D-glucoside KEGG COMPOUND
1,2-bis-O-sinapoyl-beta-D-glucoside ChEBI
1,2-di-O-sinapoyl β-D-glucose UniProt
sinapoyl 2-O-sinapoyl-β-D-glucoside ChEBI
Manual Xref Database
C04275 KEGG COMPOUND
View more database links
Registry Number Type Source
6993672 Reaxys Registry Number Reaxys
Last Modified
22 August 2018