Structure Database (LMSD)

Common Name
6-Hydroxykaempferol 3-methyl ether 7-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112881
Formula
C16H12O10S
Exact Mass
Calculate m/z
396.015122
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)
KDVOBVBPKCRDQE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O10S/c1-24-16-14(20)11-9(25-15(16)7-2-4-8(17)5-3-7)6-10(12(18)13(11)19)26-27(21,22)23/h2-6,17-19H,1H3,(H,21,22,23)
SMILES (Click to copy)
C1(OS(O)(=O)=O)=CC2OC(C3C=CC(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL5FEANSS001
PubChem CID
44259772

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 300.87
Topological Polar Surface Area 163.73
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 3.92
Molar Refractivity 91.66

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Updated at
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