Structure Database (LMSD)

Systematic Name
2',4',4-Trihydroxy-3',3-methoxychalcone
Synonyms
LM ID
LMPK12120184
Status
Active
Exact Mass
Calculate m/z
316.09469
Formula
C17H16O6
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
ZAVWFOFRECTXEE-ZZXKWVIFSA-N
InChi (Click to copy)
InChI=1S/C17H16O6/c1-22-15-9-10(4-7-13(15)19)3-6-12(18)11-5-8-14(20)17(23-2)16(11)21/h3-9,19-21H,1-2H3/b6-3+
SMILES (Click to copy)
C1(O)C(OC)=C(O)C(C(/C=C/C2C=C(OC)C(O)=CC=2)=O)=CC=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C3CNS0004
PubChem CID
15385488

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 287.76
Topological Polar Surface Area 96.22
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.72
Molar Refractivity 84.35

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Updated at
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