Structure Database (LMSD)

Common Name
Rengasin
Systematic Name
2-[-(3,4-Dihydroxyphenyl)methylene]-6-hydroxy-4-methoxy-3(2H)-benzofuranone
Synonyms
LM ID
LMPK12130049
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Actinocheita filicina (#263455)
Magnoliopsida (#3398)
The correct structure and synthesis of rengasine,
Tetrahedron Letts, 1963

String Representations

InChiKey (Click to copy)
ZUJPCSCNGYJPAF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-12-6-9(17)7-13-15(12)16(20)14(22-13)5-8-2-3-10(18)11(19)4-8/h2-7,17-19H,1H3
SMILES (Click to copy)
C12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C=C(O)C=C2OC

Other Databases

METABOLOMICS ID
FL1ABCNS0001
PubChem CID
42607779

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 258.10
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.43
Molar Refractivity 77.37

Admin

Created at
-
Updated at
31st Dec 2025