Structure Database (LMSD)

Common Name
8-O-Methylretusin
Systematic Name
7-hydroxy-8,4'-dimethoxyisoflavone
Synonyms
  • Isoafrormosin
LM ID
LMPK12050135
Formula
C17H14O5
Exact Mass
Calculate m/z
298.084125
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/
Dipteryx odorata (#53873)
Magnoliopsida (#3398)
Isoflavones from Dipteryx odorata,
Phytochemistry, 1974

String Representations

InChiKey (Click to copy)
SELGEUSJRWRBQR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-16-12(15(13)19)7-8-14(18)17(16)21-2/h3-9,18H,1-2H3
SMILES (Click to copy)
C1(O)=C(OC)C2OC=C(C3C=CC(OC)=CC=3)C(=O)C=2C=C1

Other Databases

CHEBI ID
108582
METABOLOMICS ID
FLIA3ANS0002
PubChem CID
5319771

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 255.71
Topological Polar Surface Area 68.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.08
Molar Refractivity 82.80

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Created at
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Updated at
16th May 2025