Structure Database (LMSD)

Common Name
Isookanin
Systematic Name
Synonyms
LM ID
LMPK12140095
Formula
C15H12O6
Exact Mass
Calculate m/z
288.06339
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)
ZPVNWCMRCGXRJD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H12O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-5,13,16-17,19-20H,6H2
SMILES (Click to copy)
C1(O)=C(O)C2OC(C3C=C(O)C(O)=CC=3)CC(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL2F3CNS0001
PubChem CID
12309904

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 243.44
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 2.22
Molar Refractivity 71.86

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