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CHEBI:168333 - Butyl 3'-O-butanoyl-4,6,4'-tri-O-(2-methylpropanoyl)-neohesperidoside

ChEBI IDCHEBI:168333
ChEBI NameButyl 3'-O-butanoyl-4,6,4'-tri-O-(2-methylpropanoyl)-neohesperidoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H54O14
Net Charge0
Average Mass662.770
Monoisotopic Mass662.35136
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(=O)CCC)C1O
InChIInChI=1S/C32H54O14/c1-10-12-14-39-32-27(22(34)25(45-30(38)18(7)8)20(42-32)15-40-28(36)16(3)4)46-31-23(35)26(43-21(33)13-11-2)24(19(9)41-31)44-29(37)17(5)6/h16-20,22-27,31-32,34-35H,10-15H2,1-9H3/t19?,20?,22-,23?,24-,25+,26+,27?,31-,32+/m0/s1
InChIKeyAKLKNUAHQVQZQU-KPWCXXFVSA-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)
Butyl 3'-O-butanoyl-4,6,4'-tri-O-(2-methylpropanoyl)-neohesperidoside (CHEBI:168333) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name 
[(2S,4R,5S)-2-[(2R,4S,5S)-2-butoxy-4-hydroxy-5-(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-3-yl]oxy-3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-4-yl] butanoate
Manual XrefsDatabases
LMSL05000006LIPID MAPS