Structure Database (LMSD)

Common Name
Luteolin 7-(6''-p-benzoyglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110715
Formula
C28H24O12
Exact Mass
Calculate m/z
552.12678
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)
WQJPXRDOEHYGGB-HOZVGSINSA-N
InChi (Click to copy)
InChI=1S/C28H24O12/c29-16-7-6-14(8-17(16)30)20-11-19(32)23-18(31)9-15(10-21(23)39-20)38-28-26(35)25(34)24(33)22(40-28)12-37-27(36)13-4-2-1-3-5-13/h1-11,22,24-26,28-31,33-35H,12H2/t22-,24-,25+,26-,28-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C3C=CC=CC=3)O2)C=C2OC(C3C=CC(O)=C(O)C=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FACGS0081
PubChem CID
44258139

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 461.36
Topological Polar Surface Area 198.42
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 4.24
Molar Refractivity 140.11

Admin

Created at
-
Updated at
25th Dec 2021