Structure Database (LMSD)
Common Name
Gallicynoic acid D
Systematic Name
11,14-dihydroxyoctadeca-9Z-en-12-ynoic acid
Synonyms
LM ID
LMFA01050578
Formula
Exact Mass
Calculate m/z
310.21441
Sum Composition
Status
Active
3D model of Gallicynoic acid D
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)
ABCUJZSRBYAWAE-XFXZXTDPSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-3-11-16(19)14-15-17(20)12-9-7-5-4-6-8-10-13-18(21)22/h9,12,16-17,19-20H,2-8,10-11,13H2,1H3,(H,21,22)/b12-9-
SMILES (Click to copy)
C(CCC(=O)O)CCCC/C=C\C(O)C#CC(O)CCCC
References
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
344.56
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
3.85
Molar Refractivity
89.43
Admin
Created at
5th Jun 2020
Updated at
29th Mar 2024