Structure Database (LMSD)

Common Name
Kaempferol 3,7-di-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12111999
Formula
C15H10O12S2
Exact Mass
Calculate m/z
445.961372
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
CBWPMMFEOJLIPC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O12S2/c16-8-3-1-7(2-4-8)14-15(27-29(22,23)24)13(18)12-10(17)5-9(6-11(12)25-14)26-28(19,20)21/h1-6,16-17H,(H,19,20,21)(H,22,23,24)
SMILES (Click to copy)
C1(OS(=O)(=O)O)=CC2OC(C3C=CC(O)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAANSS003
PubChem CID
12988285

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 319.66
Topological Polar Surface Area 197.87
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 4.64
Molar Refractivity 95.52

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Updated at
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