Structure database (LMSD)

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LM IDLMST05020031
Common NameTaurocholic acid 3-sulfate
Systematic NameN-(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)-taurine 3-sulfate
SynonymsTaurocholate 3-sulfate
Exact Mass
595.2485 (neutral)    Calculate m/z:
FormulaC26H45NO10S2
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID14454428
HMDB IDHMDB02581
CAYMAN ID9002538
InChIKeyLKTXOQJJFLAZRW-HZAMXZRMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22
(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,
4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18-,19+,20+,21-,22+,
24+,25+,26-/m1/s1
SMILES[C@]12([C@H](O)C[C@]3([H])C[C@H](OS(O)(=O)=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1
(C)[C@@]([H])([C@@](C)([H])CCC(=O)NCCS(=O)(O)=O)CC[C@@]21[H])[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms39Rings4Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
542.20Topological Polar
Surface Area
187.53Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
10
 logP6.13Molar
Refractivity
144.57