Structure database (LMSD)

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LM IDLMST05030015
Common NameSulfoglycolithocholic acid
Systematic NameN-[3α-(sulfooxy)-5β-cholan-24-oyl]glycine
SynonymsGlycolithocholate 3-sulfate
Exact Mass
513.2760 (neutral)    Calculate m/z:
FormulaC26H43NO7S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlycine conjugates [ST0503]
PubChem CID72222
CHEBI ID9347
InChIKeyFHXBAFXQVZOILS-OETIFKLTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-
35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(
H,29,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1
SMILESC1[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])CC[C@]2([C@]3(CC[C@]2([H])[C@H](C)CCC
(=O)NCC(=O)O)[H])C)C[C@H](OS(=O)(=O)O)C1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings4Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
494.68Topological Polar
Surface Area
130.00Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP6.27Molar
Refractivity
131.59