Structure Database (LMSD)

Common Name
Robustin methyl ether
Systematic Name
4,5-Dimethoxy-8,8-dimethyl-3-(3,4-methylenedioxyphenyl)-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one
Synonyms
LM ID
LMPK12160029
Formula
C23H20O7
Exact Mass
Calculate m/z
408.120905
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]
Other Flavonoids [PK1216]

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)
OJMVWQKOYQXIJO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H20O7/c1-23(2)8-7-13-15(30-23)10-17-19(20(13)25-3)21(26-4)18(22(24)29-17)12-5-6-14-16(9-12)28-11-27-14/h5-10H,11H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(OC)C1C(OC)=C(C3=CC=C4OCOC4=C3)C(=O)OC=1C=2

Other Databases

METABOLOMICS ID
FLIHBCNP0002
PubChem CID
44260106

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 349.73
Topological Polar Surface Area 82.57
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 5.58
Molar Refractivity 111.51

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Created at
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Updated at
30th Jun 2025