Structure database (LMSD)

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LM IDLMST05030009
Common NameGlycolithocholic Acid
Systematic NameN-[(3α,5β)-3-hydroxy-24-oxocholan-24-yl]-glycine
SynonymsLithocholic acid glycine conjugate
Exact Mass
433.3192 (neutral)    Calculate m/z:
FormulaC26H43NO4
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlycine conjugates [ST0503]
PubChem CID115245
HMDB IDHMDB0000698
CAYMAN ID21723
InChIKeyXBSQTYHEGZTYJE-OETIFKLTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)1
0-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t
16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1
SMILESO[C@H]1C[C@@]2([H])CC[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     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
449.80Topological Polar
Surface Area
86.63Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP5.19Molar
Refractivity
121.27