Structure Database (LMSD)
Common Name
Irilone
Systematic Name
5,4'-Dihydroxy-6,7-methylenedioxyisoflavone
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Irilone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
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
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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