Structure Database (LMSD)

Common Name
Licoricone
Systematic Name
Synonyms
LM ID
LMPK12050069
Formula
C22H22O6
Exact Mass
Calculate m/z
382.14164
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

String Representations

InChiKey (Click to copy)
GGWMNTNDTRKETA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H22O6/c1-12(2)5-7-15-18(26-3)10-17(24)20(22(15)27-4)16-11-28-19-9-13(23)6-8-14(19)21(16)25/h5-6,8-11,23-24H,7H2,1-4H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C(O)=CC(OC)=C(C/C=C(/C)\C)C=3OC)C(=O)C=2C=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

KEGG ID
C17765
HMDB ID
HMDB0029515
CHEBI ID
69094
METABOLOMICS ID
FLIA1LNI0002
PubChem CID
5319013

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 348.36
Topological Polar Surface Area 89.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.30
Molar Refractivity 107.60

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Updated at
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