Structure Database (LMSD)

O HO O O
Common Name
4'-O-Methylglabridin
Systematic Name
Synonyms
LM ID
LMPK12080016
Formula
C21H22O4
Exact Mass
Calculate m/z
338.15181
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

String Representations

InChiKey (Click to copy)
ZZAIPFIGEGQNHP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O4/c1-21(2)9-8-17-19(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(23-3)11-18(16)22/h4-9,11,14,22H,10,12H2,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OCC(C3C=CC(OC)=CC=3O)CC=1C=C2

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0033672
CHEBI ID
169807
METABOLOMICS ID
FLIC1LNP0005
PubChem CID
5319664

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 317.30
Topological Polar Surface Area 52.06
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.87
Molar Refractivity 97.78

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Updated at
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