Structure Database (LMSD)

Common Name
Irilone
Systematic Name
5,4'-Dihydroxy-6,7-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050383
Status
Active
Exact Mass
Calculate m/z
298.04774
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
NUGRQNBDTZWXTP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2
SMILES (Click to copy)
C12OCOC=1C(O)=C1C(=O)C(C3C=CC(O)=CC=3)=COC1=C2

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 245.74
Topological Polar Surface Area 91.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.44
Molar Refractivity 75.27

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Updated at
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