Structure Database (LMSD)

Common Name
Lespedeol A
Systematic Name
Synonyms
LM ID
LMPK12050481
Formula
C25H28O6
Exact Mass
Calculate m/z
424.18859
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)
FXULBICJYGBORJ-VIZOYTHASA-N
InChi (Click to copy)
InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-18-21(28)12-22-23(24(18)29)25(30)19(13-31-22)17-10-8-16(26)11-20(17)27/h5,7-8,10-12,19,26-29H,4,6,9,13H2,1-3H3/b15-7+
SMILES (Click to copy)
C1(O)=CC2OCC(C3=CC=C(O)C=C3O)C(=O)C=2C(O)=C1C/C=C(\C)/CC/C=C(\C)/C

Other Databases

METABOLOMICS ID
FLIBALNI0003
PubChem CID
44257386

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 411.16
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.39
Molar Refractivity 118.73

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Updated at
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