Package name: 2-[(2R,3S,4aR,5aS,10aR,11R,11aS)-3-(methoxymethoxy)-11-oxidanyl-2,3,4,4a,5a,6,9,10a,11,11a-decahydropyrano[4,5]pyrano[2,4-b]oxepin-2-yl]ethanoic acid

Package ID: 735
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:05:42
Modified at	2016-09-03 23:05:42
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	AB0-ion-1.itp	258a8623a18fc6ea4f93ad73e9b42e4c1315692a
Structure	AB0-ion-1.pdb	c2e86eefe42087123f3113daad33155b6cc96207

Compound details
Ligand code	AB0
Molecule identifier	612E262817A62D73
Displayed name	2-[(2R,3S,4aR,5aS,10aR,11R,11aS)-3-(methoxymethoxy)-11-oxidanyl-2,3,4,4a,5a,6,9,10a,11,11a-decahydropyrano[4,5]pyrano[2,4-b]oxepin-2-yl]ethanoic acid
Canonical IUPAC name	2-[(2R,3S,4aR,5aS,10aR,11R,11aS)-3-(methoxymethoxy)-11-oxidanyl-2,3,4,4a,5a,6,9,10a,11,11a-decahydropyrano[4,5]pyrano[2,4-b]oxepin-2-yl]ethanoic acid
Formula	C16H23O8
Molecular weight	343.35
Charge	-1
Number of atoms	47
SMILES	C(C(=O)[O-])[C@@H]3[C@@H](OCOC)C[C@@H]2[C@H]([C@H](O)[C@H]1OCC=CC[C@@H]1O2)O3
PubChem CID	49866598
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)