Structure Database (LMSD)

O O HO O S O O OH O S OH O OH O O
Common Name
6-Hydroxyluteolin 3'-methyl ether 6,7-disulfate
Systematic Name
Synonyms
LM ID
LMPK12111257
Formula
C16H12O13S2
Exact Mass
Calculate m/z
475.971939
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
MXTKFVCPRZJWQJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O13S2/c1-26-11-4-7(2-3-8(11)17)10-5-9(18)14-12(27-10)6-13(28-30(20,21)22)16(15(14)19)29-31(23,24)25/h2-6,17,19H,1H3,(H,20,21,22)(H,23,24,25)
SMILES (Click to copy)
C1(OS(=O)(O)=O)=CC2OC(C3C=C(OC)C(O)=CC=3)=CC(=O)C=2C(O)=C1OS(=O)(O)=O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FECNSS007
PubChem CID
13845919

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 345.75
Topological Polar Surface Area 207.10
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 13
logP 4.65
Molar Refractivity 102.08

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Updated at
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