Structure Database (LMSD)

Common Name
Okanin 4-methyl ether 3'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12120167
Status
Active
Exact Mass
Calculate m/z
464.131865
Formula
C22H24O11
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
YJCFSVZBHCWGJL-GORDUTHDSA-N
InChi (Click to copy)
InChI=1S/C22H24O11/c1-31-15-7-3-10(8-14(15)26)2-5-12(24)11-4-6-13(25)21(17(11)27)33-22-20(30)19(29)18(28)16(9-23)32-22/h2-8,16,18-20,22-23,25-30H,9H2,1H3/b5-2+
SMILES (Click to copy)
C1(O)C=CC(C(=O)/C=C/C2C=CC(OC)=C(O)C=2)=C(O)C=1OC1OC(CO)C(O)C(O)C1O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C3CGS0013
PubChem CID
14162682

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 405.85
Topological Polar Surface Area 188.44
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 1.60
Molar Refractivity 115.24

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Updated at
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