Structure database (LMSD)

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LM IDLMST05030010
Common Name-
Systematic NameN-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfoxy)cholan-24-yl]-Glycine
Synonyms-
Exact Mass
545.2659 (neutral)    Calculate m/z:
FormulaC26H43NO9S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlycine conjugates [ST0503]
PubChem CID20849198
HMDB IDHMDB02640
InChIKeyBJPPZTDOLXZUSK-FRVQLJSFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(1
7,18)3)25(2)9-8-16(28)10-15(25)11-20(24)36-37(33,34)35/h14-21,24,28-29H,4-13H2,1
-3H3,(H,27,30)(H,31,32)(H,33,34,35)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-
/m1/s1
SMILESO[C@H]1C[C@@]2([H])C[C@@H](OS(=O)(O)=O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)
([H])CCC(=O)NCC(=O)O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]2(C)CC1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings4Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
512.26Topological Polar
Surface Area
170.46Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP4.79Molar
Refractivity
135.39