Structure Database (LMSD)

Systematic Name
2',4'-Dihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']chalcone
Synonyms
LM ID
LMPK12120233
Status
Active
Exact Mass
Calculate m/z
336.13616
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)
ADEFODYSLAAMOM-MDZDMXLPSA-N
InChi (Click to copy)
InChI=1S/C21H20O4/c1-13-18(23)15-11-12-21(2,3)25-20(15)17(19(13)24)16(22)10-9-14-7-5-4-6-8-14/h4-12,23-24H,1-3H3/b10-9+
SMILES (Click to copy)
C1=CC=CC=C1/C=C/C(=O)C1C(O)=C(C)C(O)=C2C=CC(C)(C)OC=12

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 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 324.38
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.77
Molar Refractivity 98.57

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Created at
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Updated at
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