Structure database (LMSD)

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LM IDLMST05040001
Common NameTaurocholic acid (W)
Systematic NameN-(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)-taurine
SynonymsTaurocholic Acid
Exact Mass
515.2917 (neutral)    Calculate m/z:
FormulaC26H45NO7S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassTaurine conjugates [ST0504]
PubChem Compound ID (CID)6675
KEGG IDC05122
HMDB IDHMDB00036
CHEBI ID28865
InChIKeyWBWWGRHZICKQGZ-HZAMXZRMSA-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[C@@H](CCC(=O)NCCS(O)(=O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](C[C@@H](O)[C@]21C)[C@
]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O
MS StandardView lipid standard
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    
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