Structure Database (LMSD)

Common Name
7a,12a,25-Trihydroxycholest-4-en-3,24-dione
Systematic Name
7a,12a,25-Trihydroxycholest-4-en-3,24-dione
Synonyms
LM ID
LMST04030249
Status
Active
Exact Mass
Calculate m/z
446.303225
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)
RJOIOUAJASFEIW-UOQBUNJGSA-N
InChi (Click to copy)
InChI=1S/C27H42O5/c1-15(6-9-22(30)25(2,3)32)18-7-8-19-24-20(14-23(31)27(18,19)5)26(4)11-10-17(28)12-16(26)13-21(24)29/h12,15,18-21,23-24,29,31-32H,6-11,13-14H2,1-5H3/t15-,18-,19+,20+,21-,23+,24+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)CC3=CC(=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)C(C)(O)C)CC[C@@]21[H])[H]

References

Reference
Oxysterols as lipid mediators: Their biosynthetic genes, enzymes and metabolites.
Prostaglandins Other Lipid Mediat, 2020
DOI: 10.1016/j.prostaglandins.2019.106381
PMID: 31698146

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

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 462.25
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.69
Molar Refractivity 124.22

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Created at
26th Jan 2021
Updated at
26th Jan 2021