Structure Database (LMSD)

Common Name
Fremontone
Systematic Name
5,7,2',4'-Tetrahydroxy-3'-prenyl-5'-(1''',1'''-dimethylallyl)isoflavone
Synonyms
LM ID
LMPK12050296
Formula
C25H26O6
Exact Mass
Calculate m/z
422.17294
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)
DKOOBSCWJFTXKX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-6-25(4,5)18-11-16(22(28)15(23(18)29)8-7-13(2)3)17-12-31-20-10-14(26)9-19(27)21(20)24(17)30/h6-7,9-12,26-29H,1,8H2,2-5H3
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(C3=C(O)C(C/C=C(\C)/C)=C(O)C(C(C=C)(C)C)=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAALNI0011
PubChem CID
5487269

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 397.62
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 6.15
Molar Refractivity 121.05

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Updated at
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