Structure database (LMSD)

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LM IDLMST05040008
Common Name-
Systematic Name(25R)-3α,7α-dihydroxy-5β-cholestan-27-oyl taurine
Synonyms-
Exact Mass
541.3437 (neutral)    Calculate m/z:
FormulaC29H51NO6S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassTaurine conjugates [ST0504]
AbbrevST 27:1;O4;T
PubChem CID42608426
InChIKeyJPTLXYYSWLLUOV-NZSCTMKGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H51NO6S/c1-18(6-5-7-19(2)27(33)30-14-15-37(34,35)36)22-8-9-23-26-24(11-13-29(22,23)4)28(3)12-10-21(31)16-20(28)17-25(26)32/h18-26,31-32H,5-17H2,1-4H3,(H,30,33)(H,34,35,36)/t18-,19-,20+,21-,22?,23?,24?,25-,26?,28+,29-/m1/s1
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SMILES
C1[C@]2(C)C3CC[C@]4(C)C([C@]([H])(C)CCC[C@@]([H])(C)C(=O)NCCS(O)(=O)=O)CCC4C3[C@H](O)C[C@]2([H])C[C@H](O)C1
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StatusActive
ReferencesJ Lipid Res. 2009 Apr;50(4):651-7 A new, major C27 biliary bile acid in the Red-winged tinamou (Rhynchotus rufescens):(25R)-1{beta},3{alpha},7{alpha}-trihydroxy-5{beta}-cholestan-27-oic acid. Hagey LR, Kakiyama G, Muto A, Iida T, Mushiake K, Goto T, Mano N, Goto J, Oliveira CA, Hofmann AF
Calculated physicochemical properties (?):
 Heavy Atoms37Rings4Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
540.43Topological Polar
Surface Area
123.93Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP6.82Molar
Refractivity
146.13