Structure Database (LMSD)

Systematic Name
4,2',4'-Trihydroxy-6'-methoxydihydrochalcone
Synonyms
LM ID
LMPK12120537
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)
PDZBWDAJMIPJSK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H16O5/c1-21-15-9-12(18)8-14(20)16(15)13(19)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17-18,20H,4,7H2,1H3
SMILES (Click to copy)
C1(O)C=C(OC)C(C(=O)CCC2C=CC(O)=CC=2)=C(O)C=1

Other Databases

HMDB ID
HMDB0132900
CHEBI ID
184622
METABOLOMICS ID
FL1DBANS0001
PubChem CID
42607705

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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