Structure Database (LMSD)

Common Name
Quercetin 7-methyl ether 3-alpha-L-arabinopyranosyl-(1->3)-galactoside
Systematic Name
Synonyms
  • Rhamnetin 3-alpha-L-arabinopyranosyl-(1->3)-galactoside
LM ID
LMPK12112618
Formula
C27H30O16
Exact Mass
Calculate m/z
610.15339
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)
WZADWCJKLHXCDV-UVQIMIQHSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c1-38-10-5-13(31)17-15(6-10)40-23(9-2-3-11(29)12(30)4-9)25(20(17)35)43-27-22(37)24(19(34)16(7-28)41-27)42-26-21(36)18(33)14(32)8-39-26/h2-6,14,16,18-19,21-22,24,26-34,36-37H,7-8H2,1H3/t14-,16+,18-,19-,21+,22+,24-,26-,27-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)CO3)[C@@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FCCGS0008
PubChem CID
44259597

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 500.68
Topological Polar Surface Area 262.57
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 2.27
Molar Refractivity 146.18

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Created at
-
Updated at
4th Jan 2022