Structure Database (LMSD)

Common Name
Luteolin 7-sulfate-3'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110721
Formula
C21H20O14S
Exact Mass
Calculate m/z
528.057382
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)
OTZOUMPODICORE-QNDFHXLGSA-N
InChi (Click to copy)
InChI=1S/C21H20O14S/c22-7-16-18(26)19(27)20(28)21(34-16)33-14-3-8(1-2-10(14)23)13-6-12(25)17-11(24)4-9(5-15(17)32-13)35-36(29,30)31/h1-6,16,18-24,26-28H,7H2,(H,29,30,31)/t16-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(OS(O)(=O)=O)=CC2OC(C3C=CC(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FACGSS002
PubChem CID
44258145

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 410.17
Topological Polar Surface Area 235.72
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 3.10
Molar Refractivity 120.89

Admin

Created at
-
Updated at
23rd Dec 2021