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CHEBI:185133 - Isorhamnetin 3-(6''-(E)-sinapoylsophoroside)

ChEBI IDCHEBI:185133
ChEBI NameIsorhamnetin 3-(6''-(E)-sinapoylsophoroside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H42O21
Net Charge0
Average Mass846.744
Monoisotopic Mass846.22186
SMILESCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC(COC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@H](O)C2O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)ccc1O
InChIInChI=1S/C39H42O21/c1-52-20-10-16(5-6-18(20)42)35-36(31(48)27-19(43)11-17(41)12-21(27)56-35)59-39-37(60-38-34(51)32(49)29(46)24(13-40)57-38)33(50)30(47)25(58-39)14-55-26(44)7-4-15-8-22(53-2)28(45)23(9-15)54-3/h4-12,24-25,29-30,32-34,37-43,45-47,49-51H,13-14H2,1-3H3/b7-4+/t24?,25?,29-,30-,32+,33+,34?,37?,38+,39+/m1/s1
InChIKeyDOFVGYIVCBEEQK-XMVFAXIKSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Isorhamnetin 3-(6''-(E)-sinapoylsophoroside) (CHEBI:185133) is a flavonoid (CHEBI:47916)
Isorhamnetin 3-(6''-(E)-sinapoylsophoroside) (CHEBI:185133) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3S,4S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Manual XrefsDatabases
24845081ChemSpider
LMPK12112386LIPID MAPS