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CHEBI:186219 - Limocitrin 3-sophoroside

ChEBI IDCHEBI:186219
ChEBI NameLimocitrin 3-sophoroside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H34O18
Net Charge0
Average Mass670.573
Monoisotopic Mass670.17451
SMILESCOc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O[C@@H]2OC(CO)[C@H](O)C(O)[C@H]2O)ccc1O
InChIInChI=1S/C29H34O18/c1-41-13-5-9(3-4-10(13)32)23-26(19(37)16-11(33)6-12(34)24(42-2)25(16)45-23)46-29-27(21(39)18(36)15(8-31)44-29)47-28-22(40)20(38)17(35)14(7-30)43-28/h3-6,14-15,17-18,20-22,27-36,38-40H,7-8H2,1-2H3/t14?,15?,17-,18+,20?,21?,22+,27?,28-,29-/m0/s1
InChIKeyXVMFKSYZWYZRFY-AKTKDPFDSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Limocitrin 3-sophoroside (CHEBI:186219) is a flavonoids (CHEBI:72544)
Limocitrin 3-sophoroside (CHEBI:186219) is a glycoside (CHEBI:24400)
IUPAC Name 
3-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxychromen-4-one
Manual XrefsDatabases
24845721ChemSpider
LMPK12113190LIPID MAPS