Structure Database (LMSD)

Common Name
Licocoumarone
Systematic Name
2-(2,4-Dihydroxyphenyl)-4-methoxy-5-(3-methyl-2-butenyl)-6-hydroxybenzofuran
Synonyms
LM ID
LMPK12160045
Formula
C20H20O5
Exact Mass
Calculate m/z
340.131075
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Glycyrrhiza uralensis (#74613)
Magnoliopsida (#3398)
Antioxidant and antimicrobial constituents of licorice: isolation and structure elucidation of a new benzofuran derivative.,
Chem Pharm Bull (Tokyo), 1988
Pubmed ID: 3240542

String Representations

InChiKey (Click to copy)
CNPMAFLUEHEXRE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O5/c1-11(2)4-6-14-17(23)10-19-15(20(14)24-3)9-18(25-19)13-7-5-12(21)8-16(13)22/h4-5,7-10,21-23H,6H2,1-3H3
SMILES (Click to copy)
C1(O)=CC=C(C2OC3C=C(O)C(C/C=C(\C)/C)=C(OC)C=3C=2)C(O)=C1

Other Databases

HMDB ID
HMDB0038755
CHEBI ID
69098
METABOLOMICS ID
FLII1LNI0001
PubChem CID
503731

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 307.61
Topological Polar Surface Area 83.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.73
Molar Refractivity 96.33

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Created at
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Updated at
19th Nov 2024