Structure Database (LMSD)

Common Name
Calomelanol D
Systematic Name
(-)-9,10-Dihydro-3,5-dihydroxy-2-(4-hydroxyphenyl)-10-phenyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4,8-dione
Synonyms
LM ID
LMPK12111991
Formula
C24H16O7
Exact Mass
Calculate m/z
416.089605
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum
View studies deposited in Metabolomics Workbench in which this molecule has been identified

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Pityrogramma calomelanos (#164274)
Polypodiopsida (#241806)
Two Complex Flavonoids in the Farinose Exudate of Pityrogramma calomelanos,
Heterocycles, 1992

String Representations

InChiKey (Click to copy)
GQAGUHWGUCXTSY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H16O7/c25-14-8-6-13(7-9-14)23-22(29)21(28)20-16(26)11-17-19(24(20)31-23)15(10-18(27)30-17)12-4-2-1-3-5-12/h1-9,11,15,25-26,29H,10H2
SMILES (Click to copy)
C12OC(=O)CC(C3C=CC=CC=3)C=1C1OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=1C(O)=C2

Other Databases

CHEBI ID
166624
METABOLOMICS ID
FL5FAANN0001
PubChem CID
44259049

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 4
Rotatable Bonds 2
Van der Waals Molecular Volume 348.21
Topological Polar Surface Area 119.27
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 4.92
Molar Refractivity 111.56

Admin

Created at
-
Updated at
2nd Oct 2026