Structure Database (LMSD)
Common Name
Isoorientin 2'',6''-diacetate
Systematic Name
Synonyms
- 2'',6''-Di-O-acetylisoorientin
No other lipid differing only in stereochemistry/bond geometry found
3D model of Isoorientin 2'',6''-diacetate
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)
JBEPAVBUODEETF-WIOLZNRFSA-N
InChi (Click to copy)
InChI=1S/C25H24O13/c1-9(26)35-8-18-21(32)23(34)25(36-10(2)27)24(38-18)20-15(31)7-17-19(22(20)33)14(30)6-16(37-17)11-3-4-12(28)13(29)5-11/h3-7,18,21,23-25,28-29,31-34H,8H2,1-2H3/t18-,21-,23+,24+,25-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=C(O)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
38
Rings
4
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
446.79
Topological Polar Surface Area
215.49
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
3.27
Molar Refractivity
129.04
Admin
Created at
-
Updated at
3rd Nov 2021