Structure Database (LMSD)

Common Name
Gossypetin 7,4'-dimethyl ether 8-butyrate
Systematic Name
Synonyms
LM ID
LMPK12113258
Formula
C21H20O9
Exact Mass
Calculate m/z
416.110735
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)
HYDIJDDPYJAFHX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O9/c1-4-5-15(24)29-20-14(28-3)9-12(23)16-17(25)18(26)19(30-21(16)20)10-6-7-13(27-2)11(22)8-10/h6-9,22-23,26H,4-5H2,1-3H3
SMILES (Click to copy)
C1(OC)=C(OC(CCC)=O)C2OC(C3C=C(O)C(OC)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCNS0028
PubChem CID
44260030

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 357.43
Topological Polar Surface Area 135.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 4.20
Molar Refractivity 106.67

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Updated at
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