Structure Database (LMSD)

Common Name
7alpha,(25S)26-Dihydroxycholest-4-en-3-one
Systematic Name
(25S)-7α,26-Dihydroxycholest-4-en-3-one
Synonyms
LM ID
LMST01010465
Formula
C27H44O3
Exact Mass
Calculate m/z
416.329045
Sum Composition
ST 27:2;O3
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]

Reactions

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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mus musculus (#10090)
Mammalia (#40674)
Additional pathways of sterol metabolism: Evidence from analysis of Cyp27a1-/- mouse brain and plasma.,
Biochim Biophys Acta Mol Cell Biol Lipids, 2019
Pubmed ID: 30471425

String Representations

InChiKey (Click to copy)
KVJVJJWIEXCECB-VSSQKROFSA-N
InChi (Click to copy)
InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17-,18+,21+,22-,23-,24+,25-,26-,27+/m0/s1
SMILES (Click to copy)
[C@]12([C@H](O)CC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC[C@H](C)CO)CC[C@@]21[H])[H]

Other Databases

PubChem CID
163186099

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 447.31
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.11
Molar Refractivity 121.86

Admin

Created at
21st Jan 2021
Updated at
21st Jan 2021