Structure Database (LMSD)
Common Name
Triphyllin B
Systematic Name
Synonyms
3D model of Triphyllin B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
WZGAICRUQPMGRL-UVFNWLARSA-N
InChi (Click to copy)
InChI=1S/C29H38O16/c1-10-25(44-28-23(39)21(37)19(35)16(8-31)42-28)13(7-30)27(45-29-24(40)22(38)20(36)17(9-32)43-29)18-14(34)6-15(41-26(10)18)11-2-4-12(33)5-3-11/h2-5,14-17,19-24,28-40H,6-9H2,1H3/t14-,15+,16+,17+,19+,20+,21-,22-,23+,24+,28-,29-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C)C2O[C@@H](C3C=CC(O)=CC=3)C[C@H](O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1CO
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
5
Aromatic Rings
2
Rotatable Bonds
8
Van der Waals Molecular Volume
551.46
Topological Polar Surface Area
274.89
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
16
logP
0.54
Molar Refractivity
153.04
Admin
Created at
-
Updated at
15th Oct 2021