Structure Database (LMSD)

Systematic Name
6'',6''-Dimethylpyrano[2'',3'':6',5']-2'-hydroxy-4,4'-dimethoxychalcone
Synonyms
LM ID
LMPK12120310
Formula
Exact Mass
Calculate m/z
366.146725
Status
Curated

Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VETSXWXDHHAXNB-JXMROGBWSA-N
InChi (Click to copy)
InChI=1S/C22H22O5/c1-22(2)12-11-16-19(26-4)13-18(24)20(21(16)27-22)17(23)10-7-14-5-8-15(25-3)9-6-14/h5-13,24H,1-4H3/b10-7+
SMILES (Click to copy)
C1(OC)C=CC(/C=C/C(C2C3OC(C)(C)C=CC=3C(OC)=CC=2O)=O)=CC=1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 350.47
Topological Polar Surface Area 67.06
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.78
Molar Refractivity 105.27

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Updated at
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