Structure Database (LMSD)

Systematic Name
3'-Methyl-2',4',6'-trihydroxydihydrochalcone
Synonyms
LM ID
LMPK12120494
Formula
C16H16O4
Exact Mass
Calculate m/z
272.10486
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)
NZHVJQHIGVGIBI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H16O4/c1-10-13(18)9-14(19)15(16(10)20)12(17)8-7-11-5-3-2-4-6-11/h2-6,9,18-20H,7-8H2,1H3
SMILES (Click to copy)
C1(O)C(C)=C(O)C(C(=O)CCC2C=CC=CC=2)=C(O)C=1

Other Databases

CHEBI ID
180156
METABOLOMICS ID
FL1DA9NM0008
PubChem CID
10445922

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 2
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 255.52
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 2.93
Molar Refractivity 75.27

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Updated at
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