Structure Database (LMSD)

Common Name
6-Hydroxykaempferol 7,4'-dimethyl ether 3-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112885
Formula
C17H14O10S
Exact Mass
Calculate m/z
410.030772
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)
NQHBTXFVHIYSTF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O10S/c1-24-9-5-3-8(4-6-9)16-17(27-28(21,22)23)15(20)12-10(26-16)7-11(25-2)13(18)14(12)19/h3-7,18-19H,1-2H3,(H,21,22,23)
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(OC)=CC=3)=C(OS(=O)(=O)O)C(=O)C=2C(O)=C1O

Other Databases

CHEBI ID
185696
METABOLOMICS ID
FL5FEANSS005
PubChem CID
44259775

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 318.17
Topological Polar Surface Area 152.73
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 4.22
Molar Refractivity 96.55

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Updated at
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