Structure Database (LMSD)

Common Name
Kaempferol 3-beta-(6''-sulfatoglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111834
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)
WYHOAUOZPBCWPP-QSOFNFLRSA-N
InChi (Click to copy)
InChI=1S/C21H20O14S/c22-9-3-1-8(2-4-9)19-20(16(26)14-11(24)5-10(23)6-12(14)33-19)35-21-18(28)17(27)15(25)13(34-21)7-32-36(29,30)31/h1-6,13,15,17-18,21-25,27-28H,7H2,(H,29,30,31)/t13-,15-,17+,18-,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](O)[C@H](O)[C@@H](COS(=O)(=O)O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGLS002
PubChem CID
44258906

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

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Created at
-
Updated at
25th Dec 2021