Structure Database (LMSD)

Common Name
Licoagrochalcone D
Systematic Name
5''-(2-Hydroxyisopropyl)-4'',5''-dihydrofurano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone
Synonyms
LM ID
LMPK12120422
Formula
C21H22O5
Exact Mass
Calculate m/z
354.146725
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)
FMKHMNBODOXQLQ-UXBLZVDNSA-N
InChi (Click to copy)
InChI=1S/C21H22O5/c1-21(2,24)19-12-16-18(26-19)11-7-14(20(16)25-3)6-10-17(23)13-4-8-15(22)9-5-13/h4-11,19,22,24H,12H2,1-3H3/b10-6+
SMILES (Click to copy)
C1C=C(C(/C=C/C2C(OC)=C3CC(C(O)(C)C)OC3=CC=2)=O)C=CC=1O

Other Databases

HMDB ID
HMDB0035371
CHEBI ID
175558
METABOLOMICS ID
FL1CRTNF0001
PubChem CID
5318991

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 335.81
Topological Polar Surface Area 78.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.94
Molar Refractivity 99.91

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Updated at
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