Structure Database (LMSD)

Common Name
Luteolin 5-glucuronide-6''-methyl ester
Systematic Name
Synonyms
LM ID
LMPK12110706
Formula
C22H20O12
Exact Mass
Calculate m/z
476.09548
Status
Active
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)
FGXKPOIQALKETF-SXFAUFNYSA-N
InChi (Click to copy)
InChI=1S/C22H20O12/c1-31-21(30)20-18(28)17(27)19(29)22(34-20)33-15-6-9(23)5-14-16(15)12(26)7-13(32-14)8-2-3-10(24)11(25)4-8/h2-7,17-20,22-25,27-29H,1H3/t17-,18-,19+,20-,22+/m0/s1
SMILES (Click to copy)
C1(O)C=C2OC(C3C=CC(O)=C(O)C=3)=CC(=O)C2=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)OC)O2)C=1

Other Databases

METABOLOMICS ID
FL3FACGS0071
PubChem CID
44258130

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 2.27
Molar Refractivity 114.91

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Created at
-
Updated at
25th Nov 2021