Package name: (1r)-2-{[(s)-hydroxy{[(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9z)-octadec-9-enoate

Package ID: 871
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:06:00
Modified at	2016-09-03 23:06:00
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	B7N-ion-1.itp	50f545b0c2725cae5e76440968d482911fc0891c
Structure	B7N-ion-1.pdb	d2fcdf40b2294411b644ceb05083446c1774f294

Compound details
Ligand code	B7N
Molecule identifier	FD32FB089FA5FD1C
Displayed name	(1r)-2-{[(s)-hydroxy{[(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9z)-octadec-9-enoate
Canonical IUPAC name
Formula	C45H84O13P
Molecular weight	864.12
Charge	-1
Number of atoms	143
SMILES	C(O[P]([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
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)