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CHEBI:81267 - neocarthamin

ChEBI IDCHEBI:81267
ChEBI Nameneocarthamin
Stars
DefinitionA flavanone glycoside that is carthamidin attached to a β-D-glucopyranosyl residue at position 5 via a glycosidic linkage.
Last Modified5 April 2018
DownloadsMolfile
FormulaC21H22O11
Net Charge0
Average Mass450.396
Monoisotopic Mass450.11621
SMILESO=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21
InChIInChI=1S/C21H22O11/c22-7-14-17(27)18(28)19(29)21(31-14)32-20-15-10(24)5-12(8-1-3-9(23)4-2-8)30-13(15)6-11(25)16(20)26/h1-4,6,12,14,17-19,21-23,25-29H,5,7H2/t12-,14+,17+,18-,19+,21-/m0/s1
InChIKeyUBFTZAGDGOMJQE-SACPXRHSSA-N
Species of MetaboliteComponentSourceComments
Carthamus tinctorius (ncbitaxon:4222) flower (BTO:0000469) PubMed (22723874)
Roles Classification
Biological Role:
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)
neocarthamin (CHEBI:81267) has functional parent carthamidin (CHEBI:80809)
neocarthamin (CHEBI:81267) has role plant metabolite (CHEBI:76924)
neocarthamin (CHEBI:81267) is a 4'-hydroxyflavanones (CHEBI:140331)
neocarthamin (CHEBI:81267) is a flavanone glycoside (CHEBI:72730)
neocarthamin (CHEBI:81267) is a trihydroxyflavanone (CHEBI:38739)
IUPAC Name 
(2S)-6,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl β-D-glucopyranoside
Synonym  Source
carthamidin 5-O-β-glucosideChEBI
Manual XrefsDatabases
C17675KEGG COMPOUND
HMDB0037476HMDB
Registry NumbersSources
Reaxys:8371068Reaxys
Citations