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: 736
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-neutral.itp	ef470336331e428e050f9cfb436732858726fb71
Structure	AB0-neutral.pdb	0ac6f609819467cfbd038400ceabbf48d696ea46

Compound details
Ligand code	AB0
Molecule identifier	BF276889B29E469A
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	C16H24O8
Molecular weight	344.36
Charge	0
Number of atoms	48
SMILES	C(=O)(O)C[C@@H]2[C@@H](OCOC)C[C@H]1O[C@@H]3[C@@H]([C@@H](O)[C@@H]1O2)OCC=CC3
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)