Structure Database (LMSD)

Common Name
Quercetagetin 4'-methyl ether
Systematic Name
Synonyms
LM ID
LMPK12112989
Formula
C16H12O8
Exact Mass
Calculate m/z
332.05322
Status
Curated
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)
RZOKLOALAAAKHW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O8/c1-23-9-3-2-6(4-7(9)17)16-15(22)14(21)11-10(24-16)5-8(18)12(19)13(11)20/h2-5,17-20,22H,1H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(OC)=CC=3)=C(O)C(=O)C=2C(O)=C1O

Other Databases

HMDB ID
HMDB0130268
CHEBI ID
196347
METABOLOMICS ID
FL5FECNS0008
PubChem CID
21633679

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 264.78
Topological Polar Surface Area 140.59
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 2.90
Molar Refractivity 82.90

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Updated at
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