Structure Database (LMSD)

Common Name
Isorobustin
Systematic Name
3-(1,3-Benzodioxol-5-yl)-4-hydroxy-5-methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one
Synonyms
LM ID
LMPK12160030
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/
Derris (#53864)
Magnoliopsida (#3398)
Isoflavonoids from Derris spruceana,
Phytochemistry, 1986

String Representations

InChiKey (Click to copy)
IPSRAWJCFVMJBQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H18O7/c1-22(2)7-6-12-14(29-22)9-16(25-3)18-19(23)17(21(24)28-20(12)18)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=CC=1C1OC(=O)C(C3C=C4OCOC4=CC=3)=C(O)C=1C(OC)=C2

Other Databases

METABOLOMICS ID
FLIHBCNP0003
PubChem CID
54739056

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

Admin

Created at
-
Updated at
18th Aug 2025