Structure Database (LMSD)

Common Name
Takakin
Systematic Name
Synonyms
LM ID
LMPK12111364
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
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)
FIYPYRNWAKRRIU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-9-4-2-8(3-5-9)13-7-11(18)14-10(17)6-12(19)15(20)16(14)22-13/h2-7,17,19-20H,1H3
SMILES (Click to copy)
C1(O)=C(O)C2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

HMDB ID
HMDB0030659
CHEBI ID
174854
METABOLOMICS ID
FL3FFANS0004
PubChem CID
44258588

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 247.20
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.49
Molar Refractivity 79.57

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Updated at
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