LIPID MAPS

Structure Database (LMSD)

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Common Name

3beta,5alpha,6beta-Trihydroxy-cholanoyl-glycine

Systematic Name

N-(3β,5α,6β,trihydroxycholestan-24-oyl) glycine

Synonyms

LM ID

LMST05030019

Formula

C₂₆H₄₃NO₆

Exact Mass

Calculate m/z

465.309039

Sum Composition

ST 24:1;O4;Gly

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

PVXZQUUYXFMXMF-ABSIFXOISA-N

InChi (Click to copy)

InChI=1S/C26H43NO6/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-17-12-21(29)26(33)13-16(28)8-11-25(26,3)20(17)9-10-24(18,19)2/h15-21,28-29,33H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17+,18-,19+,20+,21-,24-,25-,26+/m1/s1

SMILES (Click to copy)

[C@]12(C[C@@H](O)[C@@]3(O)C[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]

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

DOI: 10.1016/j.prostaglandins.2019.106381

Other Databases

PubChem CID

121304245

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 4

Aromatic Rings 0

Rotatable Bonds 6

Van der Waals Molecular Volume 467.38

Topological Polar Surface Area 127.09

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 7

logP 3.85

Molar Refractivity 125.14

Admin

Created at

26th Jan 2021

Updated at

24th Apr 2024