Structure Database (LMSD)

Common Name
Robustin
Systematic Name
3-(1,3-Benzodioxol-5-yl)-4-hydroxy-5-methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one
Synonyms
LM ID
LMPK12160028
Formula
C22H18O7
Exact Mass
Calculate m/z
394.105255
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)
LCSCNPZJBMHOJH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H18O7/c1-22(2)7-6-12-14(29-22)9-16-18(20(12)25-3)19(23)17(21(24)28-16)11-4-5-13-15(8-11)27-10-26-13/h4-9,23H,10H2,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(OC)C1C(O)=C(C3=CC=C4OCOC4=C3)C(=O)OC=1C=2

Other Databases

METABOLOMICS ID
FLIHBCNP0001
PubChem CID
54708253

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 332.43
Topological Polar Surface Area 93.57
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 5.27
Molar Refractivity 106.62

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Created at
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Updated at
9th Jul 2025