Structure Database (LMSD)

Common Name
Irilone
Systematic Name
5,4'-Dihydroxy-6,7-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050383
Formula
C16H10O6
Exact Mass
Calculate m/z
298.04774
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

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
Irilone
KEGG ID
C10467
HMDB ID
HMDB0033820
CHEBI ID
5970
METABOLOMICS ID
FLIAEANS0001
PubChem CID
5281779

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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