Structure Database (LMSD)

Common Name
Fremontin
Systematic Name
5,7,2',4'-Tetrahydroxy-5'-(1''',1'''-dimethylallyl)isoflavone
Synonyms
LM ID
LMPK12050294
Formula
C20H18O6
Exact Mass
Calculate m/z
354.11034
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)
XWUWFNSZQDCXCD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O6/c1-4-20(2,3)13-7-11(14(22)8-15(13)23)12-9-26-17-6-10(21)5-16(24)18(17)19(12)25/h4-9,21-24H,1H2,2-3H3
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(C3=C(O)C=C(O)C(C(C=C)(C)C)=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAALNI0009
PubChem CID
5487268

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 313.76
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.65
Molar Refractivity 97.91

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Updated at
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