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CHEBI:136943 - 6-sinapoylglucoraphenin

ChEBI IDCHEBI:136943
ChEBI Name6-sinapoylglucoraphenin
Stars
DefinitionA glucosinolic acid that is glucoraphenin in which the hydroxy hydrogen at position 6 on the glucose fragment has been replaced by a sinapoyl group.
Last Modified18 April 2018
Submittermwilliams
DownloadsMolfile
FormulaC23H31NO13S3
Net Charge0
Average Mass625.696
Monoisotopic Mass625.09575
SMILESCOc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](S/C(CCC=CS(C)=O)=N\S(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
InChIInChI=1S/C23H31NO13S3/c1-34-14-10-13(11-15(35-2)19(14)26)7-8-18(25)36-12-16-20(27)21(28)22(29)23(37-16)38-17(24-40(31,32)33)6-4-5-9-39(3)30/h5,7-11,16,20-23,26-29H,4,6,12H2,1-3H3,(H,31,32,33)/b8-7+,9-5?,24-17-/t16-,20-,21+,22-,23+,39?/m1/s1
InChIKeyZNEJWXHAVJTYSO-RUSIJVCESA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702)
- MetaboLights (MTBLS272)
- PubMed (27656890)
Roles Classification
Biological Roles:
Arabidopsis thaliana metabolite  Any plant metabolite that is produced by Arabidopsis thaliana.
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
6-sinapoylglucoraphenin (CHEBI:136943) has functional parent trans-sinapic acid (CHEBI:15714)
6-sinapoylglucoraphenin (CHEBI:136943) has functional parent glucoraphenin (CHEBI:79367)
6-sinapoylglucoraphenin (CHEBI:136943) has role Arabidopsis thaliana metabolite (CHEBI:140602)
6-sinapoylglucoraphenin (CHEBI:136943) is a cinnamate ester (CHEBI:36087)
6-sinapoylglucoraphenin (CHEBI:136943) is a glucosinolic acid (CHEBI:79316)
6-sinapoylglucoraphenin (CHEBI:136943) is a sulfoxide (CHEBI:22063)
IUPAC Name 
6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-S-[(1Z)-5-(methanesulfinyl)-N-sulfopent-4-enimidoyl]-1-thio-β-D-glucopyranose
Synonym  Source
6-(transsinapoyl)glucorapheninChEBI
Manual XrefsDatabases
35014565ChemSpider
HMDB0038405HMDB
Registry NumbersSources
CAS:76653-80-0HMDB