Structure Database (LMSD)

Common Name
3,4-Dimethoxylonchocarpin
Systematic Name
6'',6''-Dimethylpyrano[2'',3'':4',3']-2'-hydroxy-3,4-dimethoxychalcone
Synonyms
LM ID
LMPK12120110
Formula
C22H22O5
Exact Mass
Calculate m/z
366.146725
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
NPDBZFZFFJSOFA-VMPITWQZSA-N
InChi (Click to copy)
InChI=1S/C22H22O5/c1-22(2)12-11-16-18(27-22)10-7-15(21(16)24)17(23)8-5-14-6-9-19(25-3)20(13-14)26-4/h5-13,24H,1-4H3/b8-5+
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C(O)=C(C(/C=C/C1C=C(OC)C(OC)=CC=1)=O)C=C2

Other Databases

METABOLOMICS ID
FL1C1CNP0003
PubChem CID
15382984

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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