Structure Database (LMSD)

Common Name
Sphaerosinin
Systematic Name
(+)-4-[7,8-Dihydro-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-7-yl]-2,3-dimethoxyphenol
Synonyms
  • Spherosinin
  • 4'-hydroxy-2',3'-dimethoxy-2''2''-dimethylpyrano- 5'/',6'':6,7- isoflavan
LM ID
LMPK12080019
Formula
C22H24O5
Exact Mass
Calculate m/z
368.162375
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Sphaerophysa salsula (#47651)
Magnoliopsida (#3398)
Sphaerosin and Sphaerosinin — New isoflavanes from Sphaerophysa salsula,
Chen Nat Comp, 1975

String Representations

InChiKey (Click to copy)
DVQGSNPWOLEDRV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H24O5/c1-22(2)8-7-13-9-14-10-15(12-26-18(14)11-19(13)27-22)16-5-6-17(23)21(25-4)20(16)24-3/h5-9,11,15,23H,10,12H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=CC1CC(C3=CC=C(O)C(OC)=C3OC)COC=1C=2

Other Databases

METABOLOMICS ID
FLIC1LNP0008
PubChem CID
5321428

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 343.39
Topological Polar Surface Area 61.29
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.88
Molar Refractivity 104.34

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Created at
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Updated at
11th Feb 2026