Structure Database (LMSD)

Common Name
Leridal chalcone
Systematic Name
(E)-2,4-Dihydroxy-6-methoxy-5-methyl-3-(1-oxo-3-phenyl-2-propenyl)benzaldehyde
Synonyms
LM ID
LMPK12120226
Formula
C18H16O5
Exact Mass
Calculate m/z
312.099775
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)
MQQWRDPNMIKZOS-CMDGGOBGSA-N
InChi (Click to copy)
InChI=1S/C18H16O5/c1-11-16(21)15(17(22)13(10-19)18(11)23-2)14(20)9-8-12-6-4-3-5-7-12/h3-10,21-22H,1-2H3/b9-8+
SMILES (Click to copy)
C1(OC)C(C=O)=C(O)C(C(/C=C/C2C=CC=CC=2)=O)=C(O)C=1C

Other Databases

METABOLOMICS ID
FL1CA9NM0006
PubChem CID
15298277

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 293.63
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.12
Molar Refractivity 86.25

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Updated at
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