Structure Database (LMSD)

Common Name
Taurallocholic acid
Systematic Name
N-(3α,7α,12α-trihydroxy-5α-cholan-24-oyl)-taurine
Synonyms
LM ID
LMST05040016
Formula
C26H45NO7S
Exact Mass
Calculate m/z
515.291676
Sum Composition
ST 24:1;O4;Tau
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]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

String Representations

InChiKey (Click to copy)
WBWWGRHZICKQGZ-FETCCXJJSA-N
InChi (Click to copy)
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16-,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])(C[C@@H](O)[C@]3([H])[C@]2([H])C[C@H](O)[C@]2([C@]3(CC[C@]2([H])[C@H](C)CCC(=O)NCCS(O)(=O)=O)[H])C)C[C@H](O)C1

Other Databases

HMDB ID
HMDB00922
PubChem CID
12359086

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 497.32
Topological Polar Surface Area 144.16
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 5.05
Molar Refractivity 134.25

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Created at
-
Updated at
24th Apr 2024