Structure Database (LMSD)

Systematic Name
5-Hydroxy-3',4'-methylenedioxy-6'',6''-dimethylpyrano[2'',3'':7,8]isoflavone
Synonyms
LM ID
LMPK12050249
Formula
C21H16O6
Exact Mass
Calculate m/z
364.09469
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)
XLRBYZGRJYOZSC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H16O6/c1-21(2)6-5-12-16(27-21)8-14(22)18-19(23)13(9-24-20(12)18)11-3-4-15-17(7-11)26-10-25-15/h3-9,22H,10H2,1-2H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC=C(C3=CC4OCOC=4C=C3)C(=O)C=1C(O)=C2

Other Databases

METABOLOMICS ID
FLIAACNP0006
PubChem CID
14502737

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 5
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 306.34
Topological Polar Surface Area 84.34
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 5.26
Molar Refractivity 100.07

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Updated at
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