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CHEBI:186535 - Sempervirenoside B

ChEBI IDCHEBI:186535
ChEBI NameSempervirenoside B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H50O20
Net Charge0
Average Mass850.820
Monoisotopic Mass850.28954
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](O)C3O)[C@@H]2O)cc1
InChIInChI=1S/C40H50O20/c1-15(2)6-11-20-23(56-39-31(50)29(48)27(46)24(13-41)57-39)12-21(43)25-28(47)36(34(58-35(20)25)18-7-9-19(52-5)10-8-18)60-40-32(51)37(33(16(3)54-40)55-17(4)42)59-38-30(49)26(45)22(44)14-53-38/h6-10,12,16,22,24,26-27,29-33,37-41,43-46,48-51H,11,13-14H2,1-5H3/t16?,22-,24?,26+,27-,29+,30?,31?,32+,33+,37?,38+,39-,40+/m1/s1
InChIKeyOQCRMRUPRKFSAM-ZWXIZAOYSA-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 B (CHEBI:186535) is a flavonoids (CHEBI:72544)
Sempervirenoside B (CHEBI:186535) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3S,5S,6S)-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-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate
Manual XrefsDatabases
24844749ChemSpider
LMPK12112022LIPID MAPS