Structure Database (LMSD)

Common Name
Quercetin 3-(6'''-sinapylglucosyl)(1->2)-galactoside
Systematic Name
Synonyms
LM ID
LMPK12112077
Formula
C38H40O21
Exact Mass
Calculate m/z
832.206215
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
OGKLOEXHEREECD-RWORVVEJSA-N
InChi (Click to copy)
InChI=1S/C38H40O21/c1-52-21-7-14(8-22(53-2)27(21)45)3-6-25(44)54-13-24-29(47)31(49)33(51)37(57-24)59-36-32(50)28(46)23(12-39)56-38(36)58-35-30(48)26-19(43)10-16(40)11-20(26)55-34(35)15-4-5-17(41)18(42)9-15/h3-11,23-24,28-29,31-33,36-43,45-47,49-51H,12-13H2,1-2H3/b6-3+/t23-,24-,28+,29-,31+,32+,33-,36-,37+,38+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=C(OC)C(O)=C(OC)C=5)=O)O4)[C@@H](O)[C@@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGA0037
PubChem CID
101165191

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 6
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 698.47
Topological Polar Surface Area 338.56
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 21
logP 3.61
Molar Refractivity 201.93

Admin

Created at
-
Updated at
23rd Dec 2021