Structure Database (LMSD)
Common Name
Isorientin 4'-O-glucoside 2''-O-p-hydroxybenzoate
Systematic Name
Synonyms
3D model of Isorientin 4'-O-glucoside 2''-O-p-hydroxybenzoate
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)
KTLHNQIKDFYBAF-HFVPCUTGSA-N
InChi (Click to copy)
InChI=1S/C34H34O18/c35-10-21-26(42)29(45)32(52-33(47)12-1-4-14(37)5-2-12)31(49-21)24-17(40)9-20-23(27(24)43)16(39)8-19(48-20)13-3-6-18(15(38)7-13)50-34-30(46)28(44)25(41)22(11-36)51-34/h1-9,21-22,25-26,28-32,34-38,40-46H,10-11H2/t21-,22-,25-,26-,28+,29+,30-,31+,32-,34-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C(O)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](OC(C2C=CC(O)=CC=2)=O)[C@@H](O)[C@H](O)[C@@H](CO)O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
6
Aromatic Rings
4
Rotatable Bonds
9
Van der Waals Molecular Volume
605.54
Topological Polar Surface Area
310.87
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
18
logP
2.89
Molar Refractivity
177.03
Admin
Created at
-
Updated at
22nd Dec 2021