Structure Database (LMSD)

Common Name
Selinone
Systematic Name
Synonyms
LM ID
LMPK12140278
Formula
C20H20O5
Exact Mass
Calculate m/z
340.131075
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GYSDUVRPSWKYDJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O5/c1-12(2)7-8-24-15-5-3-13(4-6-15)18-11-17(23)20-16(22)9-14(21)10-19(20)25-18/h3-7,9-10,18,21-22H,8,11H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(OC/C=C(/C)\C)=CC=3)CC(=O)C=2C(O)=C1

Other Databases

HMDB ID
HMDB0037585
METABOLOMICS ID
FL2FAANI0004
PubChem CID
12305191

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 318.51
Topological Polar Surface Area 78.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.43
Molar Refractivity 93.95

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Updated at
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