EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:185528 - Butyl 3'-O-acetyl-2'-O-butanoyl-4,6,4'-tri-O-(2-methylpropanoyl)-neohesperidoside

ChEBI IDCHEBI:185528
ChEBI NameButyl 3'-O-acetyl-2'-O-butanoyl-4,6,4'-tri-O-(2-methylpropanoyl)-neohesperidoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H56O15
Net Charge0
Average Mass704.807
Monoisotopic Mass704.36192
SMILESCCCCO[C@@H]1OC(COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H](O)C1O[C@@H]1OC(C)[C@H](OC(=O)C(C)C)[C@H](OC(C)=O)C1OC(=O)CCC
InChIInChI=1S/C34H56O15/c1-11-13-15-41-33-27(24(37)26(48-32(40)19(7)8)22(45-33)16-42-30(38)17(3)4)49-34-29(46-23(36)14-12-2)28(44-21(10)35)25(20(9)43-34)47-31(39)18(5)6/h17-20,22,24-29,33-34,37H,11-16H2,1-10H3/t20?,22?,24-,25-,26+,27?,28-,29?,33+,34-/m0/s1
InChIKeyWXMKBABSBCDFIM-RRABZSLESA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Butyl 3'-O-acetyl-2'-O-butanoyl-4,6,4'-tri-O-(2-methylpropanoyl)-neohesperidoside (CHEBI:185528) has functional parent hexacarboxylic acid (CHEBI:59359)
Butyl 3'-O-acetyl-2'-O-butanoyl-4,6,4'-tri-O-(2-methylpropanoyl)-neohesperidoside (CHEBI:185528) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[(2S,4S,5S)-4-acetyloxy-2-[(2R,4S,5S)-2-butoxy-4-hydroxy-5-(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-3-yl]oxy-6-methyl-5-(2-methylpropanoyloxy)oxan-3-yl] butanoate
Manual XrefsDatabases
LMSL05000007LIPID MAPS