Structure Database (LMSD)

Common Name
Luteolin 4'-methyl ether 7,3'-disulfate
Systematic Name
Synonyms
LM ID
LMPK12110827
Formula
C16H12O12S2
Exact Mass
Calculate m/z
459.977024
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

Biological Context

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
CORCXFALGZLUGA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O12S2/c1-25-12-3-2-8(4-14(12)28-30(22,23)24)13-7-11(18)16-10(17)5-9(6-15(16)26-13)27-29(19,20)21/h2-7,17H,1H3,(H,19,20,21)(H,22,23,24)
SMILES (Click to copy)
C1(OS(=O)(O)=O)=CC2OC(C3C=C(OS(O)(=O)=O)C(OC)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

CHEBI ID
187745
METABOLOMICS ID
FL3FAENSS003
PubChem CID
44258236
NP-MRD ID(NMR)
NP0052681

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 336.96
Topological Polar Surface Area 186.87
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 12
logP 4.94
Molar Refractivity 100.41

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Updated at
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