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CHEBI:83535 - neohesperidin dihydrochalcone

ChEBI IDCHEBI:83535
ChEBI Nameneohesperidin dihydrochalcone
Stars
DefinitionA member of the dihydrochalcones that is 3,2',4',6'-tetrahydroxy-4-methoxydihydrochalcone attached to a neohesperidosyl residue at position 4' via glycosidic linkage. It is found in sweet orange.
Last Modified19 November 2014
DownloadsMolfile
FormulaC28H36O15
Net Charge0
Average Mass612.581
Monoisotopic Mass612.20542
SMILESCOc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O
InChIInChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
InChIKeyITVGXXMINPYUHD-CUVHLRMHSA-N
Wikipedia
Roles Classification
Chemical Role:
environmental contaminant  Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Roles:
sweetening agent  Substance that sweeten food, beverages, medications, etc.
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
xenobiotic  A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
Application:
sweetening agent  Substance that sweeten food, beverages, medications, etc.
ChEBI Ontology
Outgoing Relation(s)
neohesperidin dihydrochalcone (CHEBI:83535) has role environmental contaminant (CHEBI:78298)
neohesperidin dihydrochalcone (CHEBI:83535) has role plant metabolite (CHEBI:76924)
neohesperidin dihydrochalcone (CHEBI:83535) has role sweetening agent (CHEBI:50505)
neohesperidin dihydrochalcone (CHEBI:83535) has role xenobiotic (CHEBI:35703)
neohesperidin dihydrochalcone (CHEBI:83535) is a dihydrochalcones (CHEBI:71230)
neohesperidin dihydrochalcone (CHEBI:83535) is a disaccharide derivative (CHEBI:63353)
neohesperidin dihydrochalcone (CHEBI:83535) is a neohesperidoside (CHEBI:25495)
IUPAC Name 
3,5-dihydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)propanoyl]phenyl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside
Manual XrefsDatabases
KR20110088743Patent
WO2011066754Patent
Neohesperidin_dihydrochalconeWikipedia
HMDB0030542HMDB
Registry NumbersSources
Reaxys:4285336Reaxys
CAS:20702-77-6ChemIDplus
Citations