Package name: [1r-(1.alpha.,3a.beta.,4.beta.,4a.beta.,7.beta.,7a.alpha.,8a.beta.)]8a-[(6-deoxy-4-o-methyl-beta-d-altropyranosyloxy)methyl]-4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-1,4-methano-s-indacene-3a(1h)-carboxylic acid

Package ID: 2391
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:09:29
Modified at	2016-09-03 23:09:29
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	SO1-ion-1.itp	059dd5377e68032c8ec415054ef82d864244f2be
Structure	SO1-ion-1.pdb	48ad7293712fbdfc02d6ac342aee2bde3bd00759

Compound details
Ligand code	SO1
Molecule identifier	0EC0F8A3E8F880BC
Displayed name	[1r-(1.alpha.,3a.beta.,4.beta.,4a.beta.,7.beta.,7a.alpha.,8a.beta.)]8a-[(6-deoxy-4-o-methyl-beta-d-altropyranosyloxy)methyl]-4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-1,4-methano-s-indacene-3a(1h)-carboxylic acid
Canonical IUPAC name
Formula	C27H41O8
Molecular weight	493.62
Charge	-1
Number of atoms	76
SMILES	[C@@]13(C(=O)[O-])[C@H](C[C@H]4C[C@]1(C=O)[C@@H]2CC[C@@H](C)[C@H]2C[C@@]34CO[C@@H]5O[C@@H]([C@H]([C@@H](O)[C@@H]5O)OC)C)C(C)C
PubChem CID	—
CAS RN	—
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)