Structure Database (LMSD)

Common Name
Quercetin 3-xyloside-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112196
Formula
C26H28O16
Exact Mass
Calculate m/z
596.13774
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)
QOTHERNBBVJOEC-CUKYROESSA-N
InChi (Click to copy)
InChI=1S/C26H28O16/c27-6-15-18(33)20(35)22(37)26(41-15)39-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-25-21(36)17(32)13(31)7-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15-,17+,18-,20+,21-,22-,25+,26-/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](O)[C@H](O)CO3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGS0031
PubChem CID
54239133

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 483.38
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 1.62
Molar Refractivity 141.39

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Created at
-
Updated at
3rd Jan 2022