Structure Database (LMSD)

Common Name
Demethyltorosaflavone D
Systematic Name
(E)-3-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-6-yl]-2-propenoic acid
Synonyms
LM ID
LMPK12110725
Formula
C18H12O8
Exact Mass
Calculate m/z
356.05322
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/
Senna nomame (#870201)
Magnoliopsida (#3398)
Demethyltorosaflavones C amd D from Cassia nomame,
Phytochemistry, 1992

String Representations

InChiKey (Click to copy)
WDORQCNPRNPVNA-DUXPYHPUSA-N
InChi (Click to copy)
InChI=1S/C18H12O8/c19-10-3-1-8(5-12(10)21)14-7-13(22)17-15(26-14)6-11(20)9(18(17)25)2-4-16(23)24/h1-7,19-21,25H,(H,23,24)/b4-2+
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1/C=C/C(=O)O

Other Databases

CHEBI ID
166625
METABOLOMICS ID
FL3FACNI0002
PubChem CID
44258148

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 294.10
Topological Polar Surface Area 148.43
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 3.28
Molar Refractivity 91.36

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Created at
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Updated at
15th May 2026