Package name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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: 1192
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:06:42
Modified at	2016-09-03 23:06:42
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	DHO-neutral.itp	0fbb2f80122948de45206ada4c8eb3ed0f982210
Structure	DHO-neutral.pdb	56fe1137ff52192f4cdfd53c3bfa5812d19a7033

Compound details
Ligand code	DHO
Molecule identifier	6D87FD852D9BFC74
Displayed name	(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(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	C24H40O4
Molecular weight	392.58
Charge	0
Number of atoms	68
SMILES	C(=O)(O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]2CC[C@@H]1C[C@H](O)CC[C@]1(C)[C@H]2C[C@H](O)[C@]34C
PubChem CID	222528
CAS RN	83-44-3
Other names	(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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 • 115349-14-9 • 83-44-3 • 3-Hydroxy-polydeoxycholic acid • 3alpha-Hydroxy-polydeoxycholate • Cholan-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-, homopolymer • (3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID • 17.beta.-(1-Methyl-3-carboxypropyl)-etiocholane-3.alpha.,12.alpha.-diol • 3,12-Dihydroxycholanic acid • 3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholan-24-oic acid • 3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholanic acid • 3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholanoic acid • 3.alpha.,12.alpha.-Dihydroxycholanic acid • 5.beta.-Cholan-24-oic acid, 3.alpha.,12.alpha.-dihydroxy- • 7.alpha.-Deoxycholic acid • Cholan-24-oic acid, 3,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)- • Choleic acid • Cholerebic • Cholic acid, deoxy- • Cholorebic • Degalol • Deoxycholatic acid • Desoxycholic acid • Droxolan • NSC8797 • Pyrochol • Septochol • D4297_SIGMA • Cholan-24-oic acid, 3,12-dihydroxy-, (3-alpha,5-beta,12-alpha)- • ST5307159 • AIDS045142 • CHEBI:28834 • Desoxycholsaeure • NCI60_041946 • LMST04010040 • MLS001066423 • SMR000112166 • 30960_FLUKA • 7-Deoxycholic acid • 7alpha-Deoxycholic acid • 3alpha,12alpha-Dihydroxy-5beta-cholanic acid • Deoxycholic acid • AIDS-045142 • Spectrum5_002007 • 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid • DXC • Cholan-24-oic acid, 3,12-dihydroxy-, (3-.alpha., 5-.beta.,12-.alpha.)- • D2510_SIGMA • (3alpha,5beta,12alpha)-3,12-Dihydroxycholan-24-oic acid

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)