Structure Database (LMSD)

Common Name
Kaempferide 3-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112039
Formula
C16H12O9S
Exact Mass
Calculate m/z
380.020207
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)
KKQNMUQBVWQILU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O9S/c1-23-10-4-2-8(3-5-10)15-16(25-26(20,21)22)14(19)13-11(18)6-9(17)7-12(13)24-15/h2-7,17-18H,1H3,(H,20,21,22)
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(OC)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
184692
METABOLOMICS ID
FL5FABNSS001
PubChem CID
14777889

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 292.08
Topological Polar Surface Area 143.50
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 4.21
Molar Refractivity 89.99

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Updated at
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