Structure Database (LMSD)

Common Name
Aureusin
Systematic Name
2-[(3,4-Dihydroxyphenyl)methylene]-6-(β-D-glucopyranosyloxy)-4-hydroxy-3(2H)-benzofuranone
Synonyms
LM ID
LMPK12130033
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
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/
Antirrhinum (#4150)
Magnoliopsida (#3398)
Anthochlor Pigments. VII. The Pigments of Yellow Antirrhinum Majus,
J Am Chem Soc, 1950

String Representations

InChiKey (Click to copy)
AMJCTDBATIKENQ-CMWLGVBASA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/t15-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C=C2O

Other Databases

METABOLOMICS ID
FL1AACGS0002
PubChem CID
42607765

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 376.19
Topological Polar Surface Area 190.51
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 1.32
Molar Refractivity 108.26

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Created at
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Updated at
31st Dec 2025