Structure Database (LMSD)
Common Name
Taurolithocholic acid
Systematic Name
N-(3α-hydroxy-5β-cholan-24-oyl)-taurine
Synonyms
- Taurolithocholate
LM ID
LMST05040003
Status
Active
Exact Mass
Calculate m/z
483.301846
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
QBYUNVOYXHFVKC-GBURMNQMSA-N
InChi (Click to copy)
InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
SMILES (Click to copy)
[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])CC[C@@]21[H]
References
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID
Cayman ID
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
479.74
Topological Polar Surface Area
103.70
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
6.53
Molar Refractivity
130.45
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Created at
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Updated at
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