EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:168855 - 6-{4-[6-carboxy-5-(2,6-dihydroxyphenyl)-3-methylcyclohex-3-en-1-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:168855
ChEBI Name6-{4-[6-carboxy-5-(2,6-dihydroxyphenyl)-3-methylcyclohex-3-en-1-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H28O12
Net Charge0
Average Mass532.498
Monoisotopic Mass532.15808
SMILESCC1=CC(c2c(O)cccc2O)C(C(=O)O)C(c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc2O)C1
InChIInChI=1S/C26H28O12/c1-10-7-13(18(24(33)34)14(8-10)19-15(27)3-2-4-16(19)28)12-6-5-11(9-17(12)29)37-26-22(32)20(30)21(31)23(38-26)25(35)36/h2-6,8-9,13-14,18,20-23,26-32H,7H2,1H3,(H,33,34)(H,35,36)
InChIKeyBYTBENMGSVPZAN-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
6-{4-[6-carboxy-5-(2,6-dihydroxyphenyl)-3-methylcyclohex-3-en-1-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168855) is a glycoside (CHEBI:24400)
IUPAC Name 
6-[4-[6-carboxy-5-(2,6-dihydroxyphenyl)-3-methylcyclohex-3-en-1-yl]-3-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0126426HMDB