#2282 The 2D structure of CHEBI:16596 is wrong

[Anne Morgat]

Hi ChEBI,

Note that the structure of CHEBI:16596 is wrong.
It has 2 methyl instead of 2 OH- groups on the O-β-D-glucoside moiety.
Please would you update it as well as its formula. The charge is OK.
The relationship 'is conjugate base of ' seems wrong too
cyanidin 3-O-rutinoside 5-O-β-D-glucoside betaine (CHEBI:57830) is conjugate base of cyanidin 3-O-rutinoside 5-O-β-D-glucoside (CHEBI:16596)

Cross-ref to KEGG: C12646
http://www.genome.jp/dbget-bin/www_bget?rn+C12646

Please would you create the major structure at pH 7.3 according to MetaCyc
Cross-ref to MetaCyc: CPD-15002
http://biocyc.org/META/NEW-IMAGE?type=COMPOUND&object=CPD-15002

Cheers,
Anne
PS: this compound is used in Rhea

[Steve Turner]

Structure corrected and MetaCyc link added to pH 7.3 version (57830).

The conjugate acid/base relationship is perfectly valid. 58730 is obtained by removal of the acidic proton at position 7 of 16596,

Cheers,
Steve