Structure Database (LMSD)

Common Name
Lupalbigenin
Systematic Name
5,7,4'-Trihydroxy-6,3'-diprenylisoflavone
Synonyms
LM ID
LMPK12050190
Formula
C25H26O5
Exact Mass
Calculate m/z
406.178025
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)
HTAZIHDXIUPDQP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-22-12-21(27)18(9-6-15(3)4)24(28)23(22)25(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=CC(O)=C(C/C=C(/C)\C)C=3)C(=O)C=2C(O)=C1C/C=C(\C)/C

Other Databases

CHEBI ID
188898
METABOLOMICS ID
FLIAAANI0003
PubChem CID
10001388

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 388.83
Topological Polar Surface Area 90.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.49
Molar Refractivity 119.29

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Updated at
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