Structure Database (LMSD)

Common Name
Lupinisoflavone N
Systematic Name
Synonyms
LM ID
LMPK12050284
Formula
C25H28O9
Exact Mass
Calculate m/z
472.173335
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)
VWJDUNSQXRTRSD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H28O9/c1-24(2,31)18(27)7-12-15(26)9-17-20(22(12)29)23(30)14(10-33-17)11-5-6-16-13(21(11)28)8-19(34-16)25(3,4)32/h5-6,9-10,18-19,26-29,31-32H,7-8H2,1-4H3
SMILES (Click to copy)
C1(O)C(CC(O)C(O)(C)C)=C(O)C2C(=O)C(C3=C(O)C4CC(C(O)(C)C)OC=4C=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAALNF0008
PubChem CID
14728999

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 416.91
Topological Polar Surface Area 162.89
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 4.37
Molar Refractivity 125.50

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Updated at
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