Package name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Package ID: 1051
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:06:23
Modified at	2016-09-03 23:06:23
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	CHD-neutral.itp	c4a72df7570f816726a38f75facc87c06fe5a06e
Structure	CHD-neutral.pdb	e5cd93ed647cc27bc71f706230f0521828be550c

Compound details
Ligand code	CHD
Molecule identifier	FCCFCAB3D354674D
Displayed name	(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Canonical IUPAC name	(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Formula	C24H40O5
Molecular weight	408.58
Charge	0
Number of atoms	69
SMILES	C(=O)(O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]2[C@H](O)C[C@@H]1C[C@H](O)CC[C@]1(C)[C@H]2C[C@H](O)[C@]34C
PubChem CID	221493
CAS RN	81-25-4
Other names	(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid • (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid • 81-25-4 • ST024722 • C1129_SIGMA • 73163-53-8 (NA SALT) • Spectrum5_002005 • AIDS017669 • MLS001066422 • SMR000112165 • CHD • CHOLATE • cholic acid • (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid • 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid • CHEBI:16359 • 3.alpha.,7.alpha.,12.alpha.-Trihydroxy-5.beta.-cholanic acid • 5.beta.-Cholan-24-oic acid, 3.alpha.,7.alpha.,12.alpha.-trihydroxy- • Cholalic acid • Cholalin • Colalin • NSC-6135 • NSC6135 • LMST04010001 • (3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-Trihydroxycholan-24-oic acid sodium salt • C9377_SIGMA • 81-25-4 (FREE ACID) • AIDS-017669 • Cholsaeure • 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid • C00695 • 17beta-[1-Methyl-3-carboxypropyl]etiocholane-3alpha,7alpha,12alpha-triol • 3-&alpha,7-&alpha,12-&alpha-trihydroxy-5-&beta-cholanate • 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoic acid • 3alpha,7alpha,12alpha-Trihydroxy-beta-cholanic acid • 3alpha,7alpha,12alpha-Trihydroxycholanic acid • 5beta-Cholanic acid, 3alpha,7alpha,12alpha-trihydroxy- (7CI) • 5beta-Cholanic acid-3alpha,7alpha,12alpha-triol 5beta-Cholic acid • Cholan-24-oic acid, 3,7,12-trihydroxy-, (3-alpha,5-beta,7-alpha,12-alpha)- • Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)- (9CI) • Cholic acid (8CI)

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)