Package name: [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] decanoate

Package ID: 1162
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:38
Modified at 2016-09-03 23:06:38


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:06:38 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology DDR.itp eb623d0416a081c126d18659fcdc98b5354a4cf9
Structure DDR.pdb e3ea3b1d1fe6ff94248ae38c1aa44e6f478e3921

Compound details

Ligand code DDR
Molecule identifier A6FB4A5BA86FC93D
Displayed name [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] decanoate
Canonical IUPAC name [(2S)-2-decanoyloxy-3-oxidanyl-propyl] decanoate
Formula C23H44O5
Molecular weight 400.60
Charge 0
Number of atoms 72
PubChem CID 162916
CAS RN 60514-49-0
Other names [(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] decanoate • [(1S)-1-(decanoyloxymethyl)-2-hydroxy-ethyl] decanoate • decanoic acid [(1S)-1-(hydroxymethyl)-2-(1-oxodecoxy)ethyl] ester • capric acid [(1S)-1-(capryloxymethyl)-2-hydroxy-ethyl] ester • [(2S)-1-decanoyloxy-3-hydroxy-propan-2-yl] decanoate • 60514-49-0 • DDR • (2S)-3-hydroxypropane-1,2-diyl didecanoate • (S)-1,2-didecanoylglycerol • 1,2-di-O-decanoylglycerol • CHEBI:18155 • sn-1,2-didecanoylglycerol • CCRIS 3331 • Decanoic acid, 1-(hydroxymethyl)-1,2-ethanediyl ester, (S)-


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (