Structure Database (LMSD)

Common Name
Irisone A
Systematic Name
5-Hydroxy-2'-methoxy-6,7-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050367
Formula
C17H12O6
Exact Mass
Calculate m/z
312.06339
Status
Curated
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)
DWGZUNVIWVMPBQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O6/c1-20-11-5-3-2-4-9(11)10-7-21-12-6-13-17(23-8-22-13)16(19)14(12)15(10)18/h2-7,19H,8H2,1H3
SMILES (Click to copy)
C12OCOC1=C(O)C1C(=O)C(C3=C(OC)C=CC=C3)=COC=1C=2

Other Databases

CHEBI ID
187583
METABOLOMICS ID
FLIAE8NS0007
PubChem CID
5491929

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 252.14
Topological Polar Surface Area 82.27
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.80
Molar Refractivity 82.37

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Updated at
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