EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:168085 - 3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)-4H-chromen-7-yl}oxy)oxane-2-carboxylic acid

ChEBI IDCHEBI:168085
ChEBI Name3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)-4H-chromen-7-yl}oxy)oxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H28O18
Net Charge0
Average Mass640.503
Monoisotopic Mass640.12756
SMILESO=C(O)C1OC(Oc2cc3oc(-c4cc(O)c(O)cc4O)cc(=O)c3c(O)c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C27H28O18/c28-5-14-17(33)19(35)21(37)24(43-14)16-13(44-27-23(39)20(36)22(38)25(45-27)26(40)41)4-12-15(18(16)34)10(32)3-11(42-12)6-1-8(30)9(31)2-7(6)29/h1-4,14,17,19-25,27-31,33-39H,5H2,(H,40,41)
InChIKeyJGNWMGGBDUFKEP-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)
3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)-4H-chromen-7-yl}oxy)oxane-2-carboxylic acid (CHEBI:168085) is a flavonoids (CHEBI:72544)
3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)-4H-chromen-7-yl}oxy)oxane-2-carboxylic acid (CHEBI:168085) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)chromen-7-yl]oxyoxane-2-carboxylic acid
Manual XrefsDatabases
74886536ChemSpider
HMDB0126131HMDB