Structure Database (LMSD)

Common Name
Gossypetin 3-glucoside
Systematic Name
Synonyms
LM ID
LMPK12113180
Formula
C21H20O13
Exact Mass
Calculate m/z
480.090395
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)
TYEYAUURGXCDJR-GCXHAQMISA-N
InChi (Click to copy)
InChI=1S/C21H20O13/c22-5-11-14(28)16(30)17(31)21(32-11)34-20-15(29)12-9(25)4-10(26)13(27)19(12)33-18(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,16-17,21-28,30-31H,5H2/t11-,14-,16+,17-,21+/m1/s1
SMILES (Click to copy)
C1(O)=C(O)C2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCGL0001
PubChem CID
44259979

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
27th Oct 2021