Package name: (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Package ID: 347
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:04:50
Modified at	2016-09-03 23:04:50
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	0AS-neutral.itp	ee14d1be491515e0cd4c831b2c9f4fcdb453c456
Structure	0AS-neutral.pdb	a32e8229f6a0f395a21bdd0dcc9bc3cb380b672d

Compound details
Ligand code	0AS
Molecule identifier	CE895665BDCBF89E
Displayed name	(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Canonical IUPAC name	(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10,11-bis(oxidanyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Formula	C30H48O5
Molecular weight	488.71
Charge	0
Number of atoms	83
SMILES	C(=O)(O)[C@]15CC[C@@H](C)[C@H](C)[C@H]1C4=CC[C@H]2[C@@](C)(CC[C@H]3[C@](CO)([C@@H](O)[C@H](O)C[C@]23C)C)[C@]4(C)CC5
PubChem CID	119034
CAS RN	464-92-6
Other names	(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid • (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-methylol-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid • 464-92-6 • Asiatic acid • C08617 • NSC 166063 • Urs-12-en-28-oic acid, 2,3,23-trihydroxy-, (2alpha,3beta,4alpha)- • Urs-12en-28-oic acid, 2,3,23-trihydroxy-, (2alpha, 3beta, 4alpha)-

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)