Structure Database (LMSD)

Common Name
Gossypetin 7-methyl ether 8-acetate
Systematic Name
Synonyms
LM ID
LMPK12113256
Formula
C18H14O9
Exact Mass
Calculate m/z
374.063785
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
ATGKLATVDOAAOB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O9/c1-7(19)26-17-12(25-2)6-11(22)13-14(23)15(24)16(27-18(13)17)8-3-4-9(20)10(21)5-8/h3-6,20-22,24H,1-2H3
SMILES (Click to copy)
C1(OC)=C(OC(=O)C)C2OC(C3C=C(O)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
186258
METABOLOMICS ID
FL5FFCNS0026
PubChem CID
44260028

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 305.53
Topological Polar Surface Area 146.66
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.12
Molar Refractivity 92.55

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Updated at
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