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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Butyl 3'-O-butanoyl-4,6,4'-tri-O-(2-methylpropanoyl)-neohesperidoside
ChEBI ID CHEBI:168333
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H54O14
Net Charge 0
Average Mass 662.770
Monoisotopic Mass 662.35136
InChI InChI=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
InChIKey AKLKNUAHQVQZQU-KPWCXXFVSA-N
SMILES O(C1[C@@H](O)[C@H](OC(=O)C(C)C)C(O[C@H]1OCCCC)COC(=O)C(C)C)[C@@H]2OC([C@H](OC(=O)C(C)C)[C@H](OC(=O)CCC)C2O)C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
LMSL05000006 LIPID MAPS
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