LIPID MAPS

Structure Database (LMSD)

Common Name

Taurodeoxycholic acid

Systematic Name

N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-taurine

Synonyms

Taurodeoxycholate

LM ID

LMST05040013

Status

Active

Exact Mass

Calculate m/z

499.296761

Formula

C₂₆H₄₅NO₆S

Abbrev

ST 24:1;O4;T

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MDLMOL SDF CSV TSV

MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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]

References

Other Databases

Wikipedia

Taurodeoxycholic_acid

HMDB ID

HMDB0000896

CHEBI ID

9410

PubChem CID

2733768

Cayman ID

31603

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

3rd Sep 2021