Structure Database (LMSD)

Common Name
3beta-Hydroxy-7-oxochol-5-en-24-oyl-glycine
Systematic Name
N-(3β-hydroxy-7-oxocholest-5-en-24-oyl) glycine
Synonyms
LM ID
LMST05030018
Formula
C26H39NO5
Exact Mass
Calculate m/z
445.282824
Sum Composition
ST 24:3;O3;Gly
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Glycine conjugates [ST0503]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

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)
AXBXXYALPXTOOI-UBKHJBOVSA-N
InChi (Click to copy)
InChI=1S/C26H39NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h13,15,17-20,24,28H,4-12,14H2,1-3H3,(H,27,30)(H,31,32)/t15-,17+,18-,19+,20+,24+,25+,26-/m1/s1
SMILES (Click to copy)
[C@]12(C(=O)C=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)NCC(=O)O)CC[C@@]21[H])[H]

Other Databases

PubChem CID
171119015

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 453.31
Topological Polar Surface Area 103.70
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.29
Molar Refractivity 121.64

Admin

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