Structure Database (LMSD)
Common Name
18-hydroxyminquartynoic acid
Systematic Name
17S,18-dihydroxyoctadecatetra-9,11,13,15-ynoic acid
Synonyms
LM ID
LMFA01050568
Formula
Exact Mass
Calculate m/z
300.13616
Sum Composition
Status
Active
3D model of 18-hydroxyminquartynoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
HDRUWFRNPPKRDB-QGZVFWFLSA-N
InChi (Click to copy)
InChI=1S/C18H20O4/c19-16-17(20)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18(21)22/h17,19-20H,3,5,7,9,11,13,15-16H2,(H,21,22)/t17-/m1/s1
SMILES (Click to copy)
C(CCCCCCCC#CC#CC#CC#C[C@@H](O)CO)(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
331.36
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
1.74
Molar Refractivity
85.15
Admin
Created at
3rd Jun 2020
Updated at
4th Feb 2021