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

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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 Isorhamnetin 3-(6''-(E)-sinapoylsophoroside)
ChEBI ID CHEBI:185133
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C39H42O21
Net Charge 0
Average Mass 846.744
Monoisotopic Mass 846.22186
InChI InChI=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
InChIKey DOFVGYIVCBEEQK-XMVFAXIKSA-N
SMILES O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO
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 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 Xrefs Databases
24845081 ChemSpider
LMPK12112386 LIPID MAPS
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