Structure Database (LMSD)

Common Name
Squarrosin
Systematic Name
5-Hydroxy-3',4'-dimethoxy-6,7-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050413
Formula
C18H14O7
Exact Mass
Calculate m/z
342.073955
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)
ZXWGLCIRUZGYPA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O7/c1-21-11-4-3-9(5-12(11)22-2)10-7-23-13-6-14-18(25-8-24-14)17(20)15(13)16(10)19/h3-7,20H,8H2,1-2H3
SMILES (Click to copy)
C12OCOC1=C(O)C1C(=O)C(C3=CC(OC)=C(OC)C=C3)=COC=1C=2

Other Databases

METABOLOMICS ID
FLIAECNS0012
PubChem CID
14507160

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 278.23
Topological Polar Surface Area 91.50
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 3.81
Molar Refractivity 88.92

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Updated at
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