Structure Database (LMSD)

Common Name
Okanin 3,4-dimethyl ehter 4'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12120173
Status
Active
Exact Mass
Calculate m/z
478.147515
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
FYXHSRBJYWBBHF-QUZQSYJISA-N
InChi (Click to copy)
InChI=1S/C23H26O11/c1-31-14-7-4-11(9-16(14)32-2)3-6-13(25)12-5-8-15(19(27)18(12)26)33-23-22(30)21(29)20(28)17(10-24)34-23/h3-9,17,20-24,26-30H,10H2,1-2H3/b6-3+/t17-,20-,21-,22-,23-/m1/s1
SMILES (Click to copy)
C1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=CC(C(=O)/C=C/C2C=CC(OC)=C(OC)C=2)=C(O)C=1O

References

Taxonomy Information

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

Other Databases

CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 3
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 423.15
Topological Polar Surface Area 177.44
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 1.91
Molar Refractivity 120.13

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Created at
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Updated at
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