Structure Database (LMSD)

Common Name
Echinoisosophoranone
Systematic Name
5,4'-Dihydroxy-7,2'-dimethoxy-5'-(1''',1'''-dimethylallyl)isoflavanone
Synonyms
LM ID
LMPK12050487
Formula
C22H24O6
Exact Mass
Calculate m/z
384.15729
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)
IVDADZLYWFNWFZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H24O6/c1-6-22(2,3)15-9-13(18(27-5)10-16(15)23)14-11-28-19-8-12(26-4)7-17(24)20(19)21(14)25/h6-10,14,23-24H,1,11H2,2-5H3
SMILES (Click to copy)
C1(OC)C=C(O)C2C(=O)C(C3=C(OC)C=C(O)C(C(C=C)(C)C)=C3)COC=2C=1

Other Databases

CHEBI ID
186145
METABOLOMICS ID
FLIBALNI0009
PubChem CID
14482998

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 361.90
Topological Polar Surface Area 87.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.22
Molar Refractivity 105.60

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Updated at
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