Structure Database (LMSD)

Common Name
(24E),26-hydroxydesmosterol
Systematic Name
cholest-5,24E-dien-3β,26-diol
Synonyms
LM ID
LMST01010395
Formula
C27H44O2
Exact Mass
Calculate m/z
400.33413
Sum Composition
ST 27:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mus musculus (#10090)
Mammalia (#40674)
Analysis of bioactive oxysterols in newborn mouse brain by LC/MS.,
J Lipid Res, 2012
Pubmed ID: 22891291

String Representations

InChiKey (Click to copy)
CLACDUUQGFRYIM-CHRZYLMMSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h6,8,19,21-25,28-29H,5,7,9-17H2,1-4H3/b18-6+/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC/C=C(\C)/CO)CC[C@@]21[H])[H]

Other Databases

CHEBI ID
187518
PubChem CID
72164854

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 438.52
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 6.85
Molar Refractivity 121.44

Admin

Created at
-
Updated at
9th Apr 2021