Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST05030012
Common Name-
Systematic NameN-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfoxy)cholan-24-yl]-Glycine
Synonyms-
Exact Mass
529.2709 (neutral)    Calculate m/z:
FormulaC26H43NO8S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlycine conjugates [ST0503]
PubChem CID21116917
HMDB IDHMDB0002409
InChIKeyDKXXSIJHWWVNMO-XROMFQGDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19
)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(
H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
SMILESO(S(O)(=O)=O)[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 Atoms36Rings4Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
503.47Topological Polar
Surface Area
150.23Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP5.53Molar
Refractivity
133.49