Structure Database (LMSD)

Systematic Name
6-Hydroxy-7,2'-dimethoxy-4',5'-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050123
Formula
C18H14O7
Exact Mass
Calculate m/z
342.073955
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/
Mildbraediodendron excelsum (#149663)
Magnoliopsida (#3398)
Isoflavonoids of Mildbraedeodendron excelsa,
Phytochemistry, 1975

String Representations

InChiKey (Click to copy)
XYFYMIVHOFOGRO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O7/c1-21-13-5-17-16(24-8-25-17)4-9(13)11-7-23-14-6-15(22-2)12(19)3-10(14)18(11)20/h3-7,19H,8H2,1-2H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3C=C4OCOC4=CC=3OC)C(=O)C=2C=C1O

Other Databases

METABOLOMICS ID
FLIA2LNS0001
PubChem CID
44257253

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 278.23
Topological Polar Surface Area 91.50
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 3.81
Molar Refractivity 88.92

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Created at
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Updated at
18th Jul 2025