Structure Database (LMSD)
Common Name
Bichanin A 7-O-glucoside-6''-malonate
Systematic Name
Synonyms
3D model of Bichanin A 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)
VRCBYTZZZFFKEN-RBZNUJCTSA-N
InChi (Click to copy)
InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/t17-,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=C(O)C2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
38
Rings
4
Aromatic Rings
3
Rotatable Bonds
9
Van der Waals Molecular Volume
446.79
Topological Polar Surface Area
204.49
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
13
logP
3.00
Molar Refractivity
129.82
Admin
Created at
-
Updated at
18th Oct 2021