Structure Database (LMSD)

Common Name
6-Hydroxyluteolin 6,3'-dimethyl ether 7,4'-disulfate
Systematic Name
Synonyms
LM ID
LMPK12111259
Formula
C17H14O13S2
Exact Mass
Calculate m/z
489.987589
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)
QFXPVCDOALBRGI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O13S2/c1-26-12-5-8(3-4-10(12)29-31(20,21)22)11-6-9(18)15-13(28-11)7-14(30-32(23,24)25)17(27-2)16(15)19/h3-7,19H,1-2H3,(H,20,21,22)(H,23,24,25)
SMILES (Click to copy)
C1(OS(=O)(O)=O)=CC2OC(C3C=C(OC)C(OS(=O)(O)=O)=CC=3)=CC(=O)C=2C(O)=C1OC

Other Databases

CHEBI ID
187809
METABOLOMICS ID
FL3FECNSS009
PubChem CID
13845923

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 363.05
Topological Polar Surface Area 196.10
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 13
logP 4.95
Molar Refractivity 106.96

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Updated at
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