Structure Database (LMSD)

Common Name
Taurolagocholate-3-sulfate
Systematic Name
N-(3α,7α,12β-Trihydroxy-5β-cholan-24-oyl)-taurine 3-sulfate
Synonyms
LM ID
LMST05040020
Formula
C26H45NO10S2
Exact Mass
Calculate m/z
595.248493
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Taurine conjugates [ST0504]
Sulfates [ST0502]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

String Representations

InChiKey (Click to copy)
LKTXOQJJFLAZRW-WZJRQFJBSA-N
InChi (Click to copy)
InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18-,19+,20+,21-,22-,24+,25+,26-/m1/s1
SMILES (Click to copy)
[C@]12(C)[C@]([H])(C[C@@H](O)[C@]3([H])[C@]1([H])C[C@@H](O)[C@@]1(C)[C@@]3([H])CC[C@]1([H])[C@H](C)CCC(NCCS(O)(=O)=O)=O)C[C@H](OS(O)(=O)=O)CC2

Other Databases

HMDB ID
HMDB0002486

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 542.20
Topological Polar Surface Area 187.53
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 6.13
Molar Refractivity 144.57

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Created at
-
Updated at
24th Mar 2021