Structure Database (LMSD)

Common Name
Crotmadine
Systematic Name
4'',5''-Dihydro-4,4'-dihydroxy-6'',6''-dimethylpyrano[2'',3'':3'',2']chalcone
Synonyms
LM ID
LMPK12120192
Formula
C20H20O4
Exact Mass
Calculate m/z
324.13616
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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/
Crotalaria madurensis (#890033)
Magnoliopsida (#3398)
Chemical Constituents of Crotalaria madurensis,
J Nat Prod, 1984

String Representations

InChiKey (Click to copy)
IHXFKGYLEMDOHV-WEVVVXLNSA-N
InChi (Click to copy)
InChI=1S/C20H20O4/c1-20(2)12-11-16-15(8-10-18(23)19(16)24-20)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,21,23H,11-12H2,1-2H3/b9-5+
SMILES (Click to copy)
C1=CC(O)=CC=C1/C=C/C(=O)C1C2CCC(C)(C)OC=2C(O)=CC=1

Other Databases

METABOLOMICS ID
FL1C9ANP0001
PubChem CID
6442991

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 309.72
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.38
Molar Refractivity 93.12

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Created at
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Updated at
20th Feb 2026