Structure Database (LMSD)

Systematic Name
4,2',4'-Trihydroxy-3-methoxydihydrochalcone
Synonyms
LM ID
LMPK12120458
Formula
C16H16O5
Exact Mass
Calculate m/z
288.099775
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)
NKLQEBAADGTJCF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H16O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h3-5,7-9,17,19-20H,2,6H2,1H3
SMILES (Click to copy)
C1(O)C=CC(C(=O)CCC2C=CC(O)=C(OC)C=2)=C(O)C=1

Other Databases

CHEBI ID
197220
METABOLOMICS ID
FL1D1CNS0001
PubChem CID
21722167

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 264.31
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.63
Molar Refractivity 77.08

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Updated at
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