Structure Database (LMSD)

Common Name
Taurochenodeoxycholic acid 3-sulfate
Systematic Name
N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-taurine 3-sulfate
Synonyms
  • Taurochenodeoxycholate-3-sulfate
LM ID
LMST05020029
Status
Active
Exact Mass
Calculate m/z
579.253578
Formula
C26H45NO9S2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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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)
GLVWZDCWCRWVFM-BJLOMENOSA-N
InChi (Click to copy)
InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(36-38(33,34)35)14-17(25)15-22(24)28/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,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])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)NCCS(=O)(O)=O)CC[C@@]21[H])[H]

References

Other Databases

CHEBI ID
166737
PubChem CID
21126227

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 533.41
Topological Polar Surface Area 167.30
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 6.87
Molar Refractivity 142.67

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Created at
-
Updated at
23rd Mar 2021