Structure database (LMSD)

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LM IDLMST05040005
Common NameTaurochenodeoxycholic acid (W)
Systematic NameN-(3α,7α-dihydroxy-5β-cholan-24-oyl)-taurine
SynonymsTaurochenodeoxycholate; 2-[(3a,7a-dihydroxy-24-oxo-5β-cholan-24-yl)
amino]ethanesulfonate
Exact Mass
499.2968 (neutral)    Calculate m/z:
FormulaC26H45NO6S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassTaurine conjugates [ST0504]
AbbrevST 24:1;O4;T
PubChem CID387316
KEGG IDC05465
HMDB IDHMDB0000951
CHEBI ID16525
SWISSLIPIDS IDSLM:000485376
InChIKeyBHTRKEVKTKCXOH-BJLOMENOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
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SMILES
[C@@]12([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])C[C@@H](O)[C@@]21[H]
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MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings4Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
488.53Topological Polar
Surface Area
123.93Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP5.79Molar
Refractivity
132.35