CHEBI:186535 - Sempervirenoside B

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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 Sempervirenoside B
ChEBI ID CHEBI:186535
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H50O20
Net Charge 0
Average Mass 850.820
Monoisotopic Mass 850.28954
InChI InChI=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
InChIKey OQCRMRUPRKFSAM-ZWXIZAOYSA-N
SMILES O(C1[C@@H](OC(=O)C)C(O[C@@H](OC=2C(=O)C3=C(OC2C4=CC=C(OC)C=C4)C(=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C3O)CC=C(C)C)[C@H]1O)C)[C@@H]6OC[C@@H](O)[C@H](O)C6O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
24844749 ChemSpider
LMPK12112022 LIPID MAPS
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