Structure Database (LMSD)

Common Name
Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111356
Formula
C22H22O14S
Exact Mass
Calculate m/z
542.073031
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)
ICXGFKZMXFCHLZ-NPJIIEKKSA-N
InChi (Click to copy)
InChI=1S/C22H22O14S/c1-32-10-4-2-9(3-5-10)14-7-12(25)16-11(24)6-13(26)19(20(16)33-14)35-22-21(36-37(29,30)31)18(28)17(27)15(8-23)34-22/h2-7,15,17-18,21-24,26-28H,8H2,1H3,(H,29,30,31)/t15-,17-,18+,21-,22+/m1/s1
SMILES (Click to copy)
C12C(O[C@H]3[C@H](OS(=O)(=O)O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(O)C=C(O)C=1C(=O)C=C(C1C=CC(OC)=CC=1)O2

Other Databases

METABOLOMICS ID
FL3FFAGSS001
PubChem CID
101618013

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 427.47
Topological Polar Surface Area 224.72
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 3.75
Molar Refractivity 125.68

Admin

Created at
-
Updated at
25th Dec 2021