Structure Database (LMSD)

Common Name
1,25-Dihydroxylumisterol(3)
Systematic Name
24R-methyl-ergosta-5,7,22E-trien-1,3β,25-triol
Synonyms
LM ID
LMST03030003
Status
Active
Exact Mass
Calculate m/z
428.329045
Formula


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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)
LQWXFOWELHWXIO-KDZLLUISSA-N
InChi (Click to copy)
InChI=1S/C28H44O3/c1-17(7-8-18(2)26(3,4)31)22-11-12-23-21-10-9-19-15-20(29)16-25(30)28(19,6)24(21)13-14-27(22,23)5/h7-10,17-18,20,22-25,29-31H,11-16H2,1-6H3/b8-7+/t17-,18-,20-,22-,23+,24?,25+,27-,28+/m1/s1
SMILES (Click to copy)
C12=CC=C3C[C@@H](O)C[C@H](O)[C@]3(C)C1CC[C@]1(C)[C@@]([H])([C@]([H])(C)/C=C/[C@@H](C)C(O)(C)C)CC[C@@]21[H]

References

Reference
Comparison of 6-s-cis- and 6-s-trans-locked analogs of 1alpha,25-dihydroxyvitamin D3 indicates that the 6-s-cis conformation is preferred for rapid nongenomic biological responses and that neither 6-s-cis- nor 6-s-trans-locked analogs are preferred for genomic biological responses.
Mol Endocrinol, 1997
DOI: 10.1210/mend.11.10.9993
PMID: 9280067

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Comparison of 6-s-cis- and 6-s-trans-locked analogs of 1alpha,25-dihydroxyvitamin D3 indicates that the 6-s-cis conformation is preferred for rapid nongenomic biological responses and that neither 6-s-cis- nor 6-s-trans-locked analogs are preferred for genomic biological responses.,
Mol Endocrinol, 1997
Pubmed ID: 9280067

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 461.97
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.28
Molar Refractivity 127.87

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Created at
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Updated at
8th Mar 2021