Structure Database (LMSD)

Common Name
N-(7alpha-Hydroxy-3-oxochol-4-en-24-oyl)-taurine
Systematic Name
N-(7α-Hydroxy-3-oxochol-4-en-24-oyl)-taurine
Synonyms
  • N-(3,24-Dioxo-7alpha-hydroxychol-4-en-24-yl)taurine
LM ID
LMST05040022
Formula
C26H41NO6S
Exact Mass
Calculate m/z
495.265461
Sum Composition
ST 24:3;O3;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]

Reactions

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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Oxysterols as lipid mediators: Their biosynthetic genes, enzymes and metabolites.,
Prostaglandins Other Lipid Mediat, 2020
Pubmed ID: 31698146

String Representations

InChiKey (Click to copy)
CVXAKOHZAAGHRM-VOVGUEQVSA-N
InChi (Click to copy)
InChI=1S/C26H41NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h14,16,19-22,24,29H,4-13,15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,19-,20+,21+,22-,24+,25+,26-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@](CCC(=O)NCCS(O)(=O)=O)([H])C)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2=CC(=O)C1

Other Databases

PubChem CID
102067553

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 483.25
Topological Polar Surface Area 120.77
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 5.63
Molar Refractivity 130.81

Admin

Created at
26th Jan 2021
Updated at
24th Apr 2024