Structure Database (LMSD)

Common Name
Taurodeoxycholic acid
Systematic Name
N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-taurine
Synonyms
  • Taurodeoxycholate
LM ID
LMST05040013
Formula
C26H45NO6S
Exact Mass
Calculate m/z
499.296761
Sum Composition
ST 24:1;O3;Tau
Status
Active
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Classification

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

String Representations

InChiKey (Click to copy)
AWDRATDZQPNJFN-VAYUFCLWSA-N
InChi (Click to copy)
InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
SMILES (Click to copy)
[C@]12(CC[C@]3([H])C[C@H](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]

Other Databases

Wikipedia
Taurodeoxycholic_acid
HMDB ID
HMDB0000896
CHEBI ID
9410
PubChem CID
2733768
Cayman ID
31603
PDB ID
6SB

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 488.53
Topological Polar Surface Area 123.93
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 5.79
Molar Refractivity 132.35

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Created at
-
Updated at
24th Apr 2024