Package name: 4aalpha,4bbeta-Gibbane-1alpha,10beta-dicarboxylic acid, 2beta,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone

Package ID: 1441
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:07:16
Modified at	2016-09-03 23:07:16
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	GA4-neutral.itp	9d0731b1cafa74f6ac6b24aa77f7a2d9d94e57ec
Structure	GA4-neutral.pdb	e7058735bca914ff1ae4fa3e05472aaaad8c780c

Compound details
Ligand code	GA4
Molecule identifier	88B8244E3157D2C2
Displayed name	4aalpha,4bbeta-Gibbane-1alpha,10beta-dicarboxylic acid, 2beta,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone
Canonical IUPAC name
Formula	C19H24O5
Molecular weight	332.40
Charge	0
Number of atoms	48
SMILES	[C@]124OC(=O)[C@@]([C@@H](O)CC1)(C)[C@H]2[C@H](C(=O)O)[C@]35C[C@H](C(=C)C3)CC[C@@H]45
PubChem CID	92109
CAS RN	468-44-0
Other names	4aalpha,4bbeta-Gibbane-1alpha,10beta-dicarboxylic acid, 2beta,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone • EINECS 207-406-9 • Gibbane-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)- • GA4

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)