Structure Database (LMSD)

Common Name
Quercetin 5,7,3',4'-tetramethyl ether 3-galactoside
Systematic Name
Synonyms
LM ID
LMPK12112765
Formula
C25H28O12
Exact Mass
Calculate m/z
520.15808
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)
LVEDADKAOUAIMA-SZXJTPQOSA-N
InChi (Click to copy)
InChI=1S/C25H28O12/c1-31-12-8-15(34-4)18-16(9-12)35-23(11-5-6-13(32-2)14(7-11)33-3)24(20(18)28)37-25-22(30)21(29)19(27)17(10-26)36-25/h5-9,17,19,21-22,25-27,29-30H,10H2,1-4H3/t17-,19+,21+,22-,25+/m1/s1
SMILES (Click to copy)
C1C=C(OC)C(OC)=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)C(=O)C2C(OC)=CC(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FDFGS0001
PubChem CID
44259701

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 443.28
Topological Polar Surface Area 168.58
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 3.29
Molar Refractivity 131.68

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Created at
-
Updated at
27th Oct 2021