Structure Database (LMSD)
Common Name
Isoorientin 3'-O-glucuronide
Systematic Name
Synonyms
3D model of Isoorientin 3'-O-glucuronide
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)
OPUUZMZQZDANRJ-OXXNOPHCSA-N
InChi (Click to copy)
InChI=1S/C27H28O17/c28-6-14-17(32)19(34)21(36)24(42-14)16-10(31)5-13-15(18(16)33)9(30)4-11(41-13)7-1-2-8(29)12(3-7)43-27-23(38)20(35)22(37)25(44-27)26(39)40/h1-5,14,17,19-25,27-29,31-38H,6H2,(H,39,40)/t14-,17-,19+,20+,21-,22+,23-,24+,25+,27-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)C(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
5
Aromatic Rings
3
Rotatable Bonds
6
Van der Waals Molecular Volume
506.83
Topological Polar Surface Area
301.64
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
17
logP
1.12
Molar Refractivity
145.79
Admin
Created at
-
Updated at
3rd Nov 2021