Structure Database (LMSD)

Common Name
Kushenol G
Systematic Name
Synonyms
LM ID
LMPK12112515
Formula
C25H28O8
Exact Mass
Calculate m/z
456.17842
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
XEDWPQREESERDN-CYBMUJFWSA-N
InChi (Click to copy)
InChI=1S/C25H28O8/c1-12(2)13(7-8-25(3,4)32)9-16-18(28)11-19(29)20-21(30)22(31)24(33-23(16)20)15-6-5-14(26)10-17(15)27/h5-6,10-11,13,26-29,31-32H,1,7-9H2,2-4H3/t13-/m1/s1
SMILES (Click to copy)
C1(O)=C(C[C@@H](CCC(O)(C)C)C(=C)C)C2OC(C3C(O)=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
185962
METABOLOMICS ID
FL5FALNI0002
PubChem CID
44259516

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 417.84
Topological Polar Surface Area 151.59
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 5.46
Molar Refractivity 124.40

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Updated at
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