Structure Database (LMSD)

O O O OH O O
Common Name
1-O-Methylglycyrol
Systematic Name
9-Hydroxy-1,3-dimethoxy-2-prenylcoumestan
Synonyms
  • 5-O-Methylglycyrol
LM ID
LMPK12090047
Formula
C22H20O6
Exact Mass
Calculate m/z
380.12599
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Coumestan flavonoids [PK1209]

String Representations

InChiKey (Click to copy)
ACDSUMGMZHXCRO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H20O6/c1-11(2)5-7-14-15(25-3)10-17-19(20(14)26-4)21-18(22(24)28-17)13-8-6-12(23)9-16(13)27-21/h5-6,8-10,23H,7H2,1-4H3
SMILES (Click to copy)
C1(OC)C(C/C=C(\C)/C)=C(OC)C2C3OC4=CC(O)=CC=C4C=3C(=O)OC=2C=1

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0033883
METABOLOMICS ID
FLIEDANI0001
PubChem CID
5319666

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 4
Rotatable Bonds 4
Van der Waals Molecular Volume 325.10
Topological Polar Surface Area 82.04
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 5.82
Molar Refractivity 107.77

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Updated at
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