Structure Database (LMSD)

Common Name
Koparin
Systematic Name
3-(2,3-Dihydroxy-4-methoxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12050086
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
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]
Isoflavonoids [PK1205]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Castanospermum australe (#24962)
Magnoliopsida (#3398)
Extractives of Australian timbers. XVII. The isolation, structure and synthesis of koparin (7,2',3'-Trihydroxy-4'-methoxyisoflavone),
Australian Journal of Chemistry, 1977

String Representations

InChiKey (Click to copy)
SMOFGXHPWCTYQD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-12-5-4-9(15(19)16(12)20)11-7-22-13-6-8(17)2-3-10(13)14(11)18/h2-7,17,19-20H,1H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=CC(OC)=C(O)C=3O)C(=O)C=2C=C1

Other Databases

HMDB ID
HMDB0134006
CHEBI ID
197023
METABOLOMICS ID
FLIA1LNS0006
PubChem CID
5318834

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 247.20
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.49
Molar Refractivity 79.57

Admin

Created at
-
Updated at
13th Aug 2025