Structure Database (LMSD)

Common Name
Robustic acid
Systematic Name
4-Hydroxy-5-methoxy-3-(4-methoxyphenyl)-8,8-dimethyl-2H,8H-benzo[ 1,2-b:5,4-b' ]dipyran-2-one
Synonyms
LM ID
LMPK12160025
Formula
C22H20O6
Exact Mass
Calculate m/z
380.12599
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
MBZKDBQDALOSRP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H20O6/c1-22(2)10-9-14-15(28-22)11-16-18(20(14)26-4)19(23)17(21(24)27-16)12-5-7-13(25-3)8-6-12/h5-11,23H,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(OC)C1C(O)=C(C3=CC=C(OC)C=C3)C(=O)OC=1C=2

Other Databases

CHEBI ID
92953
METABOLOMICS ID
FLIHBBNP0001
PubChem CID
54677407

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 336.00
Topological Polar Surface Area 80.20
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 5.55
Molar Refractivity 107.05

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Created at
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Updated at
2nd Dec 2024