Package name: (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-bis(oxidanyl)heptanoate

Package ID: 1808
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:08:06
Modified at	2016-09-03 23:08:06
Abstract
The topology was generated using MOL2FF.

Chemical structure
General view	Detailed view

References

No citations associated with these parameters.

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

preprocessor output "grompp-compatible"

Type	Description	Hash (SHA1)
Topology	LVA-ion-1.itp	00780ee57c857787f63d1a8152f421360b3a554a
Structure	LVA-ion-1.pdb	d1d74d0d67fdbe078584aa834fe66bd32f49700e

Compound details
Ligand code	LVA
Molecule identifier	5781506965A1B425
Displayed name	(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-bis(oxidanyl)heptanoate
Canonical IUPAC name	(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-bis(oxidanyl)heptanoate
Formula	C24H37O6
Molecular weight	421.55
Charge	-1
Number of atoms	67
SMILES	C(=O)(O[C@@H]1[C@H]2C(=C[C@H](C)C1)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@H](CC([O-])=O)O)[C@@H](C)CC
PubChem CID	40474546
CAS RN	75225-51-3
Other names

License
Type	CC BY-SA – Creative Commons Attribution-Share Alike License
Name	Bogdan I. Iorga
Email	(hidden)
Source	MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)