Structure Database (LMSD)

Common Name
Luteolin 3'-methyl ether 7-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12110771
Formula
C22H20O12
Exact Mass
Calculate m/z
476.09548
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)
VLYLVFHVHHGXHX-SXFAUFNYSA-N
InChi (Click to copy)
InChI=1S/C22H20O12/c1-31-14-4-8(2-3-10(14)23)13-7-12(25)16-11(24)5-9(6-15(16)33-13)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=C(OC)C(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

CHEBI ID
176367
METABOLOMICS ID
FL3FADGS0005
PubChem CID
44258187

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 388.74
Topological Polar Surface Area 198.42
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.48
Molar Refractivity 115.41

Admin

Created at
-
Updated at
4th Nov 2021