Structure Database (LMSD)

Common Name
N-(7alpha-Hydroxy-3-oxochol-4-en-24-oyl)-glycine
Systematic Name
N-(7α-Hydroxy-3-oxochol-4-en-24-oyl)-glycine
Synonyms
LM ID
LMST05030020
Formula
C26H39NO5
Exact Mass
Calculate m/z
445.282824
Sum Composition
ST 24:3;O3;Gly
Status
Active
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]

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)
RJARQVHGCJUKLX-TYQSNJPPSA-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/h12,15,18-21,24,29H,4-11,13-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,18-,19+,20+,21-,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)NCC(=O)O)([H])C)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2=CC(=O)C1

Other Databases

PubChem CID
163189569

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