Structure Database (LMSD)

Common Name
Luteolin 5-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12110639
Formula
C21H18O12
Exact Mass
Calculate m/z
462.07983
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)
FPKBUYIIWUFWOS-ZFORQUDYSA-N
InChi (Click to copy)
InChI=1S/C21H18O12/c22-8-4-13-15(11(25)6-12(31-13)7-1-2-9(23)10(24)3-7)14(5-8)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=C1

Other Databases

CHEBI ID
75727
METABOLOMICS ID
FL3FACGS0004
PubChem CID
72193663

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 371.44
Topological Polar Surface Area 209.42
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.18
Molar Refractivity 110.53

Admin

Created at
-
Updated at
3rd Nov 2021