Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST05030016
Common NameGlycoursodeoxycholic acid
Systematic NameN-(3α,7β-dihydroxy-5β-cholan-24-oyl)-glycine
SynonymsGlycoursodeoxycholate
Exact Mass
449.3141 (neutral)    Calculate m/z:
FormulaC26H43NO5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassGlycine conjugates [ST0503]
PubChem CID12310288
HMDB IDHMDB0000708
CAYMAN ID21698
InChIKeyGHCZAUBVMUEKKP-XROMFQGDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)
3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H
,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
SMILESO[C@H]1C[C@@]2([H])C[C@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)([H])CCC(=O
)NCC(=O)O)[C@@]4(C)CC[C@]3([H])[C@@]2(C)CC1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
458.59Topological Polar
Surface Area
106.86Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP4.45Molar
Refractivity
123.17