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
Status
Active
Exact Mass
Calculate m/z
416.329045
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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]

References

Reference
Additional pathways of sterol metabolism: Evidence from analysis of Cyp27a1-/- mouse brain and plasma.
Biochim Biophys Acta Mol Cell Biol Lipids, 2019
DOI: 10.1016/j.bbalip.2018.11.006
PMID: 30471425

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

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

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