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CHEBI:73787 - prunin 6''-O-gallate

ChEBI IDCHEBI:73787
ChEBI Nameprunin 6''-O-gallate
Stars
ASCII Nameprunin 6''-O-gallate
DefinitionA flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 4', and a (6''-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyloxy residue at position 7.
Last Modified5 April 2018
Submittermwilliams
DownloadsMolfile
FormulaC28H26O14
Net Charge0
Average Mass586.502
Monoisotopic Mass586.13226
SMILESO=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C28H26O14/c29-13-3-1-11(2-4-13)19-9-16(31)22-15(30)7-14(8-20(22)41-19)40-28-26(37)25(36)24(35)21(42-28)10-39-27(38)12-5-17(32)23(34)18(33)6-12/h1-8,19,21,24-26,28-30,32-37H,9-10H2/t19-,21+,24+,25-,26+,28+/m0/s1
InChIKeyUNTKZTADYPALEE-RKLFNRSMSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
prunin 6''-O-gallate (CHEBI:73787) has role metabolite (CHEBI:25212)
prunin 6''-O-gallate (CHEBI:73787) is a 4'-hydroxyflavanones (CHEBI:140331)
prunin 6''-O-gallate (CHEBI:73787) is a dihydroxyflavanone (CHEBI:38749)
prunin 6''-O-gallate (CHEBI:73787) is a flavanone glycoside (CHEBI:72730)
prunin 6''-O-gallate (CHEBI:73787) is a gallate ester (CHEBI:37576)
prunin 6''-O-gallate (CHEBI:73787) is a monosaccharide derivative (CHEBI:63367)
prunin 6''-O-gallate (CHEBI:73787) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranoside
Synonym  Source
5,7,4'-trihydroxyflavanone 7-O-glucoside-6"-O-gallateChEBI
Manual XrefsDatabases
LMPK12140244LIPID MAPS
Registry NumbersSources
Reaxys:1338509Reaxys