Structure Database (LMSD)

Systematic Name
7-Hydroxy-2',4',5'-trimethoxyisoflavone
Synonyms
LM ID
LMPK12050089
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
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/
Amorpha fruticosa (#48131)
Magnoliopsida (#3398)
Biosynthesis of rotenoids. Chalcone, isoflavone, and rotenoid stages in the formation of amorphigenin by Amorpha fruticosa seedlings Journal of the Chemical Society, Perkin Transactions 1,
J Chem Soc Perkin Trans 1, 1973

String Representations

InChiKey (Click to copy)
IXZYJZHCXHSCDY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-21-14-8-17(23-3)16(22-2)7-12(14)13-9-24-15-6-10(19)4-5-11(15)18(13)20/h4-9,19H,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=C(OC)C(OC)=CC=3OC)C(=O)C=2C=C1

Other Databases

KEGG ID
C16188
CHEBI ID
80369
METABOLOMICS ID
FLIA1LNS0009
PubChem CID
15337591

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 281.80
Topological Polar Surface Area 78.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.09
Molar Refractivity 89.35

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Created at
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Updated at
19th May 2025