Structure Database (LMSD)

Common Name
Kaempferol 3-(3''-sulfatoglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111833
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)
OSLUOTYHBWLMHD-WDHBMTDXSA-N
InChi (Click to copy)
InChI=1S/C21H20O14S/c22-7-13-15(26)19(35-36(29,30)31)17(28)21(33-13)34-20-16(27)14-11(25)5-10(24)6-12(14)32-18(20)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-26,28H,7H2,(H,29,30,31)/t13-,15-,17-,19+,21+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](OS(=O)(O)=O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGLS001
PubChem CID
44258905

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 3.45
Molar Refractivity 120.79

Admin

Created at
-
Updated at
25th Dec 2021