Structure Database (LMSD)

Common Name
Gossypetin 8-glucoside
Systematic Name
3,5,7,8,3',4'-Hexahydroxyflavone 8-glucoside
Synonyms
  • Gossypin
LM ID
LMPK12113198
Formula
C21H20O13
Exact Mass
Calculate m/z
480.090395
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Gossypium barbadense (#3634)
Magnoliopsida (#3398)
Flavonoids of four malvaceous plants,
Phytochemistry, 1972
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
SJRXVLUZMMDCNG-KKPQBLLMSA-N
InChi (Click to copy)
InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=C(O)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

KEGG ID
C10051
CHEBI ID
5525
METABOLOMICS ID
FL5FFCGS0005
PubChem CID
5281621
PDB ID
R7O

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 382.87
Topological Polar Surface Area 232.81
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 13
logP 1.78
Molar Refractivity 113.80

Admin

Created at
-
Updated at
10th Jan 2024