Structure Database (LMSD)

Common Name
Robustone
Systematic Name
7-(1,3-Benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one
Synonyms
LM ID
LMPK12050245
Formula
C21H16O6
Exact Mass
Calculate m/z
364.09469
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/
Brachypterum robustum (#100139)
Magnoliopsida (#3398)
Natural occurrence of 3-aryl-4-hydroxycoumarins. Part I. Phytochemical examination of Derris robusta(roxb.) benth.,
J Chem Soc C, 1969

String Representations

InChiKey (Click to copy)
KGSSUTVUTPLSQW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H16O6/c1-21(2)6-5-12-15(27-21)8-17-18(19(12)22)20(23)13(9-24-17)11-3-4-14-16(7-11)26-10-25-14/h3-9,22H,10H2,1-2H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C(C3C=CC4OCOC=4C=3)=COC=1C=2

Other Databases

CHEBI ID
188957
METABOLOMICS ID
FLIAACNP0002
PubChem CID
5983661

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 5
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 306.34
Topological Polar Surface Area 84.34
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 5.26
Molar Refractivity 100.07

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Created at
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Updated at
8th Aug 2025