Structure database (LMSD)

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LM IDLMST05020029
Common NameTaurochenodeoxycholic acid 3-sulfate
Systematic NameN-(3a,7a-dihydroxy-5β-cholan-24-oyl)-taurine 3-sulfate
SynonymsTaurochenodeoxycholate-3-sulfate
Exact Mass
563.2587 (neutral)    Calculate m/z:
FormulaC26H45NO8S2
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID52931550
InChIKeyYLMCJTQMMGJPIR-BJLOMENOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H45NO8S2/c1-16(4-7-23(29)27-12-13-36(30,31)32)19-5-6-20-24-21(9-11-2
6(19,20)3)25(2)10-8-18(37(33,34)35)14-17(25)15-22(24)28/h16-22,24,28H,4-15H2,1-3
H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1
/s1
SMILES[C@]12([C@H](O)C[C@]3([H])C[C@H](S(=O)(=O)O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]
([H])([C@@](C)([H])CCC(=O)NCCS(=O)(O)=O)CC[C@@]21[H])[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings4Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
524.62Topological Polar
Surface Area
158.07Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP6.94Molar
Refractivity
141.58