EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:86955 - Vanillin a G b CA

Default Structure
ChEBI IDCHEBI:86955
ChEBI NameVanillin a G b CA
Stars
DownloadsMolfile
FormulaC34H36O12
Net Charge0
Average Mass636.650
Monoisotopic Mass636.22068
SMILESCOc1cc(C(Oc2ccc(C=O)cc2OC)C(COC(C)=O)Oc2ccc(/C=C/COC(C)=O)cc2OC)ccc1OC(C)=O
InChIInChI=1S/C34H36O12/c1-21(36)42-15-7-8-24-9-12-28(30(16-24)39-4)45-33(20-43-22(2)37)34(46-29-13-10-25(19-35)17-31(29)40-5)26-11-14-27(44-23(3)38)32(18-26)41-6/h7-14,16-19,33-34H,15,20H2,1-6H3/b8-7+
InChIKeyZDGJHXZZTIOYLJ-BQYQJAHWSA-N
ChEBI Ontology
Outgoing Relation(s)
Vanillin a G b CA (CHEBI:86955) is a benzoate ester (CHEBI:36054)
Vanillin a G b CA (CHEBI:86955) is a phenols (CHEBI:33853)