Structure Database (LMSD)

Common Name
Lupiwighteone
Systematic Name
5,7,4'-Trihydroxy-8-prenylisoflavone
Synonyms
LM ID
LMPK12050196
Formula
C20H18O5
Exact Mass
Calculate m/z
338.115425
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)
YGCCASGFIOIXIN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17(23)18-19(24)15(10-25-20(14)18)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(C3=CC=C(O)C=C3)=COC=2C=1C/C=C(\C)/C

Other Databases

HMDB ID
HMDB0038902
CHEBI ID
185842
METABOLOMICS ID
FLIAAANI0009
PubChem CID
5317480

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 304.97
Topological Polar Surface Area 90.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.99
Molar Refractivity 96.16

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Updated at
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