CHEBI:136943 - 6-sinapoylglucoraphenin

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ChEBI Name 6-sinapoylglucoraphenin
ChEBI ID CHEBI:136943
Definition A glucosinolic acid that is glucoraphenin in which the hydroxy hydrogen at position 6 on the glucose fragment has been replaced by a sinapoyl group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C23H31NO13S3
Net Charge 0
Average Mass 625.690
Monoisotopic Mass 625.09575
InChI InChI=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
InChIKey ZNEJWXHAVJTYSO-RUSIJVCESA-N
SMILES [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)COC(\C=C\C2=CC(=C(C(=C2)OC)O)OC)=O)S/C(=N\S(O)(=O)=O)/CCC=CS(=O)C
Metabolite of Species Details
Arabidopsis thaliana (NCBI:txid3702) See: MetaboLights Study
Arabidopsis thaliana (NCBI:txid3702) See: PubMed
Roles Classification
Biological Role(s): 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.
(via glucosinolic acid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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)glucoraphenin ChEBI
Manual Xrefs Databases
35014565 ChemSpider
HMDB0038405 HMDB
View more database links
Registry Number Type Source
76653-80-0 CAS Registry Number HMDB
Last Modified
18 April 2018