Structure Database (LMSD)
Common Name
Gossypetin 3-glucuronide
Systematic Name
Synonyms
3D model of Gossypetin 3-glucuronide
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
WSYAMFPDJDZYOA-IZWLMICYSA-N
InChi (Click to copy)
InChI=1S/C21H18O14/c22-6-2-1-5(3-7(6)23)16-18(12(27)10-8(24)4-9(25)11(26)17(10)33-16)34-21-15(30)13(28)14(29)19(35-21)20(31)32/h1-4,13-15,19,21-26,28-30H,(H,31,32)/t13-,14-,15+,19-,21+/m0/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](C(=O)O)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
4
Aromatic Rings
3
Rotatable Bonds
4
Van der Waals Molecular Volume
389.02
Topological Polar Surface Area
249.88
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
14
logP
1.59
Molar Refractivity
113.86
Admin
Created at
-
Updated at
3rd Nov 2021