Structure Database (LMSD)

Common Name
Gossypetin 3,7,3'-trimethyl ether 8-acetate
Systematic Name
Synonyms
LM ID
LMPK12113259
Formula
C20H18O9
Exact Mass
Calculate m/z
402.095085
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)
OZZUKUSXYKKYEX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O9/c1-9(21)28-18-14(26-3)8-12(23)15-16(24)20(27-4)17(29-19(15)18)10-5-6-11(22)13(7-10)25-2/h5-8,22-23H,1-4H3
SMILES (Click to copy)
C1(OC)=C(OC(C)=O)C2OC(C3C=C(OC)C(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCNS0029
PubChem CID
44260031

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 340.13
Topological Polar Surface Area 124.66
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 3.72
Molar Refractivity 102.32

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Updated at
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