Structure Database (LMSD)

Common Name
Unonal
Systematic Name
Synonyms
LM ID
LMPK12110176
Formula
C17H12O5
Exact Mass
Calculate m/z
296.068475
Status
Active
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)
IGNBNJUVMNCTNB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O5/c1-9-15(20)11(8-18)16(21)14-12(19)7-13(22-17(9)14)10-5-3-2-4-6-10/h2-8,20-21H,1H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC=CC=3)OC=1C(C)=C(O)C(C=O)=C2O

Other Databases

CHEBI ID
187471
METABOLOMICS ID
FL3FA9NM0007
PubChem CID
25076214

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 253.07
Topological Polar Surface Area 87.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.89
Molar Refractivity 81.48

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Updated at
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