Structure Database (LMSD)
Common Name
6-C-Galactosylapigenin 6''-O-galactoside
Systematic Name
Synonyms
3D model of 6-C-Galactosylapigenin 6''-O-galactoside
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)
QBRPMUNMCISYMM-IBKJKEJHSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c28-7-15-19(32)23(36)25(38)27(42-15)39-8-16-20(33)22(35)24(37)26(41-16)18-12(31)6-14-17(21(18)34)11(30)5-13(40-14)9-1-3-10(29)4-2-9/h1-6,15-16,19-20,22-29,31-38H,7-8H2/t15-,16-,19+,20+,22+,23+,24-,25-,26+,27-/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O4)O3)C(O)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
5
Aromatic Rings
3
Rotatable Bonds
6
Van der Waals Molecular Volume
491.89
Topological Polar Surface Area
264.34
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
15
logP
1.96
Molar Refractivity
143.96
Admin
Created at
-
Updated at
22nd Dec 2021