Structure Database (LMSD)
Common Name
Formononetin 7-O-glucoside-6''-malonate
Systematic Name
Synonyms
- Formononetin 7-O-(6''-malonylglucoside)
3D model of Formononetin 7-O-glucoside-6''-malonate
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)
RDTAGQKYPGLCBK-GOZZSVHWSA-N
InChi (Click to copy)
InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/t18-,22-,23+,24-,25-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O1)C1C=CC2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
4
Aromatic Rings
3
Rotatable Bonds
9
Van der Waals Molecular Volume
438.00
Topological Polar Surface Area
184.26
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
12
logP
3.29
Molar Refractivity
128.15
Admin
Created at
-
Updated at
18th Oct 2021