Structure Database (LMSD)

Common Name
Iso-5-methoxyafrormosin
Systematic Name
7-Hydroxy-5,8,4'-trimethoxyisoflavone
Synonyms
LM ID
LMPK12050430
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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/

String Representations

InChiKey (Click to copy)
SPFCWKMWALEWEG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)12-9-24-18-15(16(12)20)14(22-2)8-13(19)17(18)23-3/h4-9,19H,1-3H3
SMILES (Click to copy)
C1(O)=C(OC)C2OC=C(C3C=CC(OC)=CC=3)C(=O)C=2C(OC)=C1

Other Databases

METABOLOMICS ID
FLIAFANS0002
PubChem CID
10687702

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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