EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:182277 - 5-Methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid

ChEBI IDCHEBI:182277
ChEBI Name5-Methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H40O16
Net Charge0
Average Mass620.601
Monoisotopic Mass620.23164
SMILESCC(C)CC(CC(=O)O)(OC1OC(CO)C(O)C(O)C1O)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C27H40O16/c1-12(2)7-27(8-17(30)31,43-25-23(37)21(35)19(33)16(10-29)42-25)26(38)39-11-13-3-5-14(6-4-13)40-24-22(36)20(34)18(32)15(9-28)41-24/h3-6,12,15-16,18-25,28-29,32-37H,7-11H2,1-2H3,(H,30,31)
InChIKeyZGNUJHGCJSHIQU-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
5-Methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid (CHEBI:182277) is a glycoside (CHEBI:24400)
IUPAC Name 
5-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid
Manual XrefsDatabases
8161952ChemSpider