Structure Database (LMSD)
Common Name
(2E,4E)-8-(6-O-inositolyl)-8-oxo-2,7-dimethyl-octadienoic acid
Systematic Name
(2E,4E)-8-(6-O-inositolyl)-8-oxo-2,7-dimethyl-octadienoic acid
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of (2E,4E)-8-(6-O-inositolyl)-8-oxo-2,7-dimethyl-octadienoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Ligusticum chuanxiong
(#2689076)
Magnoliopsida
(#3398)
Three new compounds from the rhizome of Ligusticum chuanxiong and their anti-inflammation activities.,
J Asian Nat Prod Res, 2020
J Asian Nat Prod Res, 2020
Pubmed ID:
32820957
String Representations
InChiKey (Click to copy)
AZVLQOXQFUJQAI-FTMGRIDQSA-N
InChi (Click to copy)
InChI=1S/C17H26O9/c1-8(7-10(18)19)5-3-4-6-9(2)17(25)26-16-14(23)12(21)11(20)13(22)15(16)24/h3-5,9,11-16,20-24H,6-7H2,1-2H3,(H,18,19)/b4-3+,8-5+/t9?,11-,12-,13-,14+,15-,16-/m1/s1
SMILES (Click to copy)
OC(=O)C/C(/C)=C/C=C/CC(C)C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
1
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
358.85
Topological Polar Surface Area
164.75
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
9
logP
0.44
Molar Refractivity
91.92
Admin
Created at
24th Aug 2020
Updated at
5th Feb 2021