Structure Database (LMSD)

Common Name
Erosone
Systematic Name
Synonyms
  • Isoelliptone
LM ID
LMPK12060010
Formula
C20H16O6
Exact Mass
Calculate m/z
352.09469
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
QDVCTVPRLKNDMC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O6/c1-22-16-6-11-14(8-17(16)23-2)25-9-18-19(11)20(21)12-5-10-3-4-24-13(10)7-15(12)26-18/h3-8,18-19H,9H2,1-2H3
SMILES (Click to copy)
C12OC=CC1=CC1C(=O)C3C4=C(OCC3OC=1C=2)C=C(OC)C(OC)=C4

Other Databases

METABOLOMICS ID
FLIF1LNF0004
PubChem CID
5317190

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 5
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 302.58
Topological Polar Surface Area 69.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 3.76
Molar Refractivity 93.63

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Updated at
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