CHEBI:168135 - 6-O-Oleuropeoylsucrose

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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 6-O-Oleuropeoylsucrose
ChEBI ID CHEBI:168135
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H36O13
Net Charge 0
Average Mass 508.517
Monoisotopic Mass 508.21559
InChI InChI=1S/C22H36O13/c1-21(2,31)11-5-3-10(4-6-11)19(30)32-8-13-14(25)16(27)17(28)20(33-13)35-22(9-24)18(29)15(26)12(7-23)34-22/h3,11-18,20,23-29,31H,4-9H2,1-2H3/t11?,12-,13-,14-,15-,16+,17-,18+,20-,22+/m1/s1
InChIKey NRXDBALRMKOHET-QWENIEMVSA-N
SMILES O1[C@@](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(=O)C=3CCC(C(O)(C)C)CC3)([C@@H](O)[C@H](O)[C@H]1CO)CO
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 6-O-Oleuropeoylsucrose (CHEBI:168135) is a lipopolysaccharide (CHEBI:16412)
IUPAC Name
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
Manual Xrefs Databases
35014511 ChemSpider
HMDB0038117 HMDB
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