Structure Database (LMSD)

Common Name
Gossypetin 7,4'-dimethyl ether 8-acetate
Systematic Name
Synonyms
LM ID
LMPK12113257
Formula
C19H16O9
Exact Mass
Calculate m/z
388.079435
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)
CJTMOVDQHLCWIJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H16O9/c1-8(20)27-18-13(26-3)7-11(22)14-15(23)16(24)17(28-19(14)18)9-4-5-12(25-2)10(21)6-9/h4-7,21-22,24H,1-3H3
SMILES (Click to copy)
C1(OC)=C(OC(=O)C)C2OC(C3C=C(O)C(OC)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCNS0027
PubChem CID
44260029

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 322.83
Topological Polar Surface Area 135.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 3.42
Molar Refractivity 97.44

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Updated at
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