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CHEBI:187504 - Sempervirenoside A

ChEBI IDCHEBI:187504
ChEBI NameSempervirenoside A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H52O21
Net Charge0
Average Mass892.857
Monoisotopic Mass892.30011
SMILESCOc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(C)[C@H](OC(C)=O)C(O[C@@H]3OC[C@@H](O)[C@H](OC(C)=O)C3O)[C@@H]2O)cc1
InChIInChI=1S/C42H52O21/c1-16(2)7-12-22-25(59-41-31(51)30(50)28(48)26(14-43)60-41)13-23(46)27-29(49)38(35(61-36(22)27)20-8-10-21(54-6)11-9-20)63-42-33(53)39(34(17(3)56-42)57-18(4)44)62-40-32(52)37(58-19(5)45)24(47)15-55-40/h7-11,13,17,24,26,28,30-34,37,39-43,46-48,50-53H,12,14-15H2,1-6H3/t17?,24-,26?,28-,30+,31?,32?,33+,34+,37+,39?,40+,41-,42+/m1/s1
InChIKeyNKJJMKATLZNGPP-FGFSNEKBSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Sempervirenoside A (CHEBI:187504) is a flavonoids (CHEBI:72544)
Sempervirenoside A (CHEBI:187504) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3S,5S,6S)-4-[(2S,4S,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate
Manual XrefsDatabases
24844750ChemSpider
LMPK12112023LIPID MAPS