Structure database (LMSD)

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LM IDLMST05040019
Common NameTaurallocholic acid
Systematic Name2-[(4R)-4-[(2S,5R,7R,9R,14R,15R,16S)-5,9,16-trihydroxy-2,15-
dimethyltetracyclo[8.7.0.0ω{2,7}.0ω{11,15}]heptadecan-14-yl]pentanamido]ethane-
1-sulfonic acid
Synonyms-
Exact Mass
515.2917 (neutral)    Calculate m/z:
FormulaC26H45NO7S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassTaurine conjugates [ST0504]
PubChem CID21252259
HMDB IDHMDB0000922
InChIKeyWBWWGRHZICKQGZ-ZKUTWGMOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(3
0)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(
H,27,31)(H,32,33,34)/t15-,16-,17-,18-,19?,20?,21-,22+,24?,25+,26-/m1/s1
SMILESC(S(O)(=O)=O)CNC(=O)CC[C@@H](C)[C@@H]1[C@]2([C@@H](O)CC3[C@]4(C)[C@@]([H])(C[C@@
H](O)C3C2CC1)C[C@H](O)CC4)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings4Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
497.32Topological Polar
Surface Area
144.16Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
7
 logP5.05Molar
Refractivity
134.25