Structure Database (LMSD)

Common Name
Durmillone
Systematic Name
3-(1,3-Benzodioxol-5-yl)-6-methoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
Synonyms
LM ID
LMPK12050111
Formula
C22H18O6
Exact Mass
Calculate m/z
378.11034
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/
Millettia dura (#62119)
Magnoliopsida (#3398)
The extractives of Millettia dura (Dunn) : The constitutions of durlettone, durmillone, milldurone, millettone and millettosin,
Tetrahedron, 1967

String Representations

InChiKey (Click to copy)
SQBVRNCDBATODN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H18O6/c1-22(2)7-6-13-20-14(9-18(24-3)21(13)28-22)19(23)15(10-25-20)12-4-5-16-17(8-12)27-11-26-16/h4-10H,11H2,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC=C(C3C=CC4OCOC=4C=3)C(=O)C=1C=C2OC

Other Databases

METABOLOMICS ID
FLIA2CNP0001
PubChem CID
12309400

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 323.64
Topological Polar Surface Area 73.34
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 5.57
Molar Refractivity 104.96

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Created at
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Updated at
8th Aug 2025