Structure Database (LMSD)
Common Name
Patuletin 3-rhamnoside-7-(3'''-acetylrhamnoside)
Systematic Name
Synonyms
3D model of Patuletin 3-rhamnoside-7-(3'''-acetylrhamnoside)
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)
GZZWBJBTMBMOPQ-PZECUPBOSA-N
InChi (Click to copy)
InChI=1S/C30H34O17/c1-9-18(34)22(38)23(39)29(42-9)47-28-21(37)17-15(45-25(28)12-5-6-13(32)14(33)7-12)8-16(26(41-4)20(17)36)46-30-24(40)27(44-11(3)31)19(35)10(2)43-30/h5-10,18-19,22-24,27,29-30,32-36,38-40H,1-4H3/t9-,10-,18-,19-,22+,23+,24+,27+,29-,30-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](OC(C)=O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
5
Aromatic Rings
3
Rotatable Bonds
8
Van der Waals Molecular Volume
558.73
Topological Polar Surface Area
268.64
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
17
logP
3.33
Molar Refractivity
160.21
Admin
Created at
-
Updated at
21st Dec 2021