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CHEBI:172838 - Sesaminol 2-O-triglucoside

ChEBI IDCHEBI:172838
ChEBI NameSesaminol 2-O-triglucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H46O22
Net Charge0
Average Mass830.742
Monoisotopic Mass830.24807
SMILES[H][C@@]1(c2cc3c(cc2O[C@@H]2O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OCO3)CO[C@H](c2ccc3c(c2)OCO3)CO1
WURCSWURCS=2.0/2,3,2/[a2122h-1b_1-5_1*O(CCCCCC$3/7)OCO($6/4)C^RCOC^R(CCCCCC$16/19)OCO($18)/15CO$12][a2122h-1b_1-5]/1-2-2/a2-b1_a6-c1
InChIInChI=1S/C36H46O22/c37-6-20-25(39)28(42)31(45)34(55-20)49-10-24-27(41)30(44)33(58-35-32(46)29(43)26(40)21(7-38)56-35)36(57-24)54-16-5-19-18(52-12-53-19)4-14(16)23-9-47-22(8-48-23)13-1-2-15-17(3-13)51-11-50-15/h1-5,20-46H,6-12H2/t20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35+,36-/m1/s1
InChIKeyKKJBZOSTUMQZAI-VTBBPSJISA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
ChEBI Ontology
Outgoing Relation(s)
Sesaminol 2-O-triglucoside (CHEBI:172838) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[6-[(2R,5R)-5-(1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-1,3-benzodioxol-5-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Manual XrefsDatabases
9753486ChemSpider
HMDB0041775HMDB