Structure Database (LMSD)

Common Name
Epimedokoreanin B
Systematic Name
Synonyms
LM ID
LMPK12110727
Formula
C25H26O6
Exact Mass
Calculate m/z
422.17294
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)
QLZMBCVLWOJASJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-21(29)24(15)30)22-12-20(28)23-19(27)11-18(26)17(25(23)31-22)8-6-14(3)4/h5-6,9-12,26-27,29-30H,7-8H2,1-4H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=C(C/C=C(/C)\C)C(O)=C(O)C=3)OC=1C(C/C=C(\C)/C)=C(O)C=C2O

Other Databases

METABOLOMICS ID
FL3FACNI0004
PubChem CID
21147600

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 397.62
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 6.20
Molar Refractivity 120.96

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Updated at
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