Structure Database (LMSD)

HO O OH O
Systematic Name
2',4'-Dihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']chalcone
Synonyms
LM ID
LMPK12120233
Formula
C21H20O4
Exact Mass
Calculate m/z
336.13616
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

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
180262
METABOLOMICS ID
FL1CA9NP0006
PubChem CID
12560199

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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Updated at
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