LIPID MAPS

Structure Database (LMSD)

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Common Name

Quercetin 3-(2'''-(E)-caffeylsophoroside]-7-glucoside

Systematic Name

Synonyms

LM ID

LMPK12112159

Formula

C₄₂H₄₆O₂₅

Exact Mass

Calculate m/z

950.232825

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Viridiplantae (#33090)

Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)

QBXRXORKIXERDE-QLYLRAMCSA-N

InChi (Click to copy)

InChI=1S/C42H46O25/c43-11-23-28(52)32(56)35(59)40(62-23)60-16-9-21(50)27-22(10-16)61-36(15-3-5-18(47)20(49)8-15)37(31(27)55)66-42-39(34(58)30(54)25(13-45)64-42)67-41-38(33(57)29(53)24(12-44)63-41)65-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40-,41+,42+/m1/s1

SMILES (Click to copy)

C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](OC(/C=C/C5C=CC(O)=C(O)C=5)=O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1