EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:169028 - 6-(4,5-dihydroxy-2-{3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-2-yl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:169028
ChEBI Name6-(4,5-dihydroxy-2-{3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-2-yl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H32O18
Net Charge0
Average Mass644.535
Monoisotopic Mass644.15886
SMILESO=C(O)C1OC(Oc2cc(O)c(O)cc2C2Oc3cc(O)c(C4OC(CO)C(O)C(O)C4O)c(O)c3CC2O)C(O)C(O)C1O
InChIInChI=1S/C27H32O18/c28-5-14-17(34)18(35)20(37)24(43-14)15-10(31)4-12-6(16(15)33)1-11(32)23(42-12)7-2-8(29)9(30)3-13(7)44-27-22(39)19(36)21(38)25(45-27)26(40)41/h2-4,11,14,17-25,27-39H,1,5H2,(H,40,41)
InChIKeyOCCKHPFFSJWNMI-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-(4,5-dihydroxy-2-{3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-2-yl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169028) is a C-glycosyl compound (CHEBI:20857)
6-(4,5-dihydroxy-2-{3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-2-yl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169028) is a flavonoids (CHEBI:72544)
IUPAC Name 
6-[4,5-dihydroxy-2-[3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0126688HMDB