Structure Database (LMSD)

Common Name
Axillarin 7-sulfate
Systematic Name
Synonyms
  • Quercetagetin 3,6-dimethyl ether 7-sulfate
LM ID
LMPK12112974
Formula
C17H14O11S
Exact Mass
Calculate m/z
426.025687
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)
AYBWPCJLKMIOED-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O11S/c1-25-16-11(28-29(22,23)24)6-10-12(13(16)20)14(21)17(26-2)15(27-10)7-3-4-8(18)9(19)5-7/h3-6,18-20H,1-2H3,(H,22,23,24)
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(OC)C(=O)C2C(O)=C(OC)C(OS(=O)(=O)O)=CC=2O1

Other Databases

CHEBI ID
188021
METABOLOMICS ID
FL5FECGSS001
PubChem CID
5323515

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 326.96
Topological Polar Surface Area 172.96
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 11
logP 3.93
Molar Refractivity 98.21

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Updated at
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