Structure Database (LMSD)

Common Name
Irisone B
Systematic Name
5,2'-Dihydroxy-6,7-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050366
Formula
C16H10O6
Exact Mass
Calculate m/z
298.04774
Status
Active
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)
ITRQVDOUFMSYII-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H10O6/c17-10-4-2-1-3-8(10)9-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(9)18/h1-6,17,19H,7H2
SMILES (Click to copy)
C12OCOC1=C(O)C1C(=O)C(C3=C(O)C=CC=C3)=COC=1C=2

Other Databases

METABOLOMICS ID
FLIAE8NS0006
PubChem CID
5387194

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 234.84
Topological Polar Surface Area 93.27
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.50
Molar Refractivity 77.48

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Updated at
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