Structure Database (LMSD)

Common Name
N-(3beta,7beta,dihydroxycholest-5-en-24-oyl) glycine
Systematic Name
N-(3β,7β,dihydroxycholest-5-en-24-oyl) glycine
Synonyms
LM ID
LMST05030017
Formula
C26H41NO5
Exact Mass
Calculate m/z
447.298474
Sum Composition
ST 24:2;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]

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)
BMRAURDLHOPSBE-FRMRTHFDSA-N
InChi (Click to copy)
InChI=1S/C26H41NO5/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/h13,15,17-21,24,28-29H,4-12,14H2,1-3H3,(H,27,30)(H,31,32)/t15-,17+,18-,19+,20+,21+,24+,25+,26-/m1/s1
SMILES (Click to copy)
[C@]12([C@@H](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
171120633

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 455.95
Topological Polar Surface Area 106.86
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.37
Molar Refractivity 123.15

Admin

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