Structure Database (LMSD)

Common Name
Isoglycyrol
Systematic Name
3,4-Dihydro-2,2-dimethyl-11-hydroxy-5-methoxy-2H,8H-benzofuro[3,2-c]pyrano[2,3-f][1]benzopyran-8-one
Synonyms
LM ID
LMPK12090045
Formula
C21H18O6
Exact Mass
Calculate m/z
366.11034
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Glycyrrhiza (#46347)
Magnoliopsida (#3398)
Chemical studies on the oriental plant drugs. XXII. Some new constituents of licorice root. (2). Glycyrol, 5-O-methylglycyrol and isoglycyrol.,
Chem Pharm Bull (Tokyo), 1969
Pubmed ID: 5812405

String Representations

InChiKey (Click to copy)
OJFZQSUOBVJAIP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O6/c1-21(2)7-6-12-13(24-3)9-15-17(18(12)27-21)19-16(20(23)26-15)11-5-4-10(22)8-14(11)25-19/h4-5,8-9,22H,6-7H2,1-3H3
SMILES (Click to copy)
C1(OC)C2CCC(C)(C)OC=2C2C3OC4=CC(O)=CC=C4C=3C(=O)OC=2C=1

Other Databases

METABOLOMICS ID
FLIECANP0001
PubChem CID
5318570

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 5
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 308.98
Topological Polar Surface Area 82.27
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 5.57
Molar Refractivity 99.86

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Created at
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Updated at
17th Aug 2026