Structure Database (LMSD)

Systematic Name
N-(3α,7α,15α-Trihydroxy-5β-cholan-24-oyl)-taurine
Synonyms
LM ID
LMST05040021
Formula
C26H45NO7S
Exact Mass
Calculate m/z
515.291676
Sum Composition
ST 24:1;O4;Tau
Status
Curated
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cygnus melancoryphus (#41691)
Aves (#8782)
Identification of a novel bile acid in swans, tree ducks, and geese: 3alpha,7alpha,15alpha-trihydroxy-5beta-cholan-24-oic acid.,
J Lipid Res, 2006
Pubmed ID: 16648547

String Representations

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

Other Databases

PubChem CID
162981706

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

Admin

Created at
18th Dec 2020
Updated at
24th Apr 2024