Structure Database (LMSD)

Common Name
Kaempferol 3-sulfate-7-alpha-arabinopyranoside
Systematic Name
Synonyms
LM ID
LMPK12111975
Formula
C20H18O13S
Exact Mass
Calculate m/z
498.046817
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)
WQCLONBBNHKASY-IEGSVRCHSA-N
InChi (Click to copy)
InChI=1S/C20H18O13S/c21-9-3-1-8(2-4-9)18-19(33-34(27,28)29)16(25)14-11(22)5-10(6-13(14)32-18)31-20-17(26)15(24)12(23)7-30-20/h1-6,12,15,17,20-24,26H,7H2,(H,27,28,29)/t12-,15-,17+,20-/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(OS(=O)(=O)O)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)CO3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGSS002
PubChem CID
44259045

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 384.08
Topological Polar Surface Area 215.49
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 3.45
Molar Refractivity 114.37

Admin

Created at
-
Updated at
26th Dec 2021