Structure database (LMSD)

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LM IDLMST05030008
Common NameGlycochenodeoxycholic acid
Systematic NameN-(3α,7α-dihydroxy-5β-cholan-24-oyl)-glycine
SynonymsChenodeoxycholic acid glycine conjugate; Chenoglycodeoxycholic acid
Exact Mass
449.3141 (neutral)    Calculate m/z:
FormulaC26H43NO5
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlycine conjugates [ST0503]
PubChem CID12544
KEGG IDC05462
SWISSLIPIDS IDSLM:000485695
InChIKeyGHCZAUBVMUEKKP-GYPHWSFCSA-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
SMILES[C@]12([C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@
@](C)([H])CCC(=O)NCC(=O)O)CC[C@@]21[H])[H]
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
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