Structure Database (LMSD)
Common Name
Pneumatopterin A
Systematic Name
Synonyms
3D model of Pneumatopterin A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ADJGLONWRMEELF-NEEZJNSISA-N
InChi (Click to copy)
InChI=1S/C29H38O15/c1-11-25(43-28-23(38)21(36)19(34)16(9-31)41-28)13(8-30)27(44-29-24(39)22(37)20(35)17(10-32)42-29)18-14(33)7-15(40-26(11)18)12-5-3-2-4-6-12/h2-6,14-17,19-24,28-39H,7-10H2,1H3/t14-,15+,16-,17-,19-,20-,21+,22+,23-,24-,28+,29+/m1/s1
SMILES (Click to copy)
[C@@H]1(C2C=CC=CC=2)C[C@@H](O)C2=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(CO)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(C)=C2O1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
5
Aromatic Rings
2
Rotatable Bonds
8
Van der Waals Molecular Volume
542.67
Topological Polar Surface Area
254.66
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
15
logP
0.84
Molar Refractivity
151.38
Admin
Created at
-
Updated at
15th Oct 2021