Structure Database (LMSD)
Common Name
Bractein
Systematic Name
Synonyms
3D model of Bractein
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)
CNLUHMGCIFZWFM-LNCSSOGTSA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c22-6-14-18(28)19(29)20(30)21(33-14)32-12-5-8(23)4-11-15(12)17(27)13(31-11)3-7-1-9(24)16(26)10(25)2-7/h1-5,14,18-26,28-30H,6H2/t14-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C12C(=O)C(=CC3C=C(O)C(O)=C(O)C=3)OC=1C=C(O)C=C2O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
2
Rotatable Bonds
4
Van der Waals Molecular Volume
384.98
Topological Polar Surface Area
210.74
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
12
logP
1.02
Molar Refractivity
109.92
Admin
Created at
-
Updated at
13th Oct 2021