Structure Database (LMSD)

Common Name
Taurocholic acid 3-sulfate
Systematic Name
N-(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)-taurine 3-sulfate
Synonyms
  • Taurocholate 3-sulfate
LM ID
LMST05020031
Formula
C26H45NO10S2
Exact Mass
Calculate m/z
595.248493
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
LKTXOQJJFLAZRW-HZAMXZRMSA-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@H](O)C[C@]3([H])C[C@H](OS(O)(=O)=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)NCCS(=O)(O)=O)CC[C@@]21[H])[H]

References

Other Databases

HMDB ID
HMDB02581
CHEBI ID
166740
PubChem CID
14454428

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
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Updated at
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