LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

(10E)-19-fluoro-1alpha,25-dihydroxyvitamin D3

Systematic Name

(5Z,7E,10E)-(1S,3R)-19-fluoro-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Synonyms

(10E)-19-fluoro-1alpha,25-dihydroxycholecalciferol

LM ID

LMST03020213

Formula

C₂₇H₄₃O₃F

Exact Mass

Calculate m/z

434.319623

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

FYKDFTBGRZTDCR-ACWGMTNDSA-N

InChi (Click to copy)

InChI=1S/C27H43FO3/c1-18(7-5-13-26(2,3)31)23-11-12-24-19(8-6-14-27(23,24)4)9-10-20-15-21(29)16-25(30)22(20)17-28/h9-10,17-18,21,23-25,29-31H,5-8,11-16H2,1-4H3/b19-9+,20-10-,22-17+/t18-,21-,23-,24+,25+,27-/m1/s1

SMILES (Click to copy)

[C@@H]1(O)/C(=C/F)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

synthetic construct (#32630)

Fluorinated vitamin D analogs to probe the conformation of vitamin D in its receptor complex: 19F-NMR studies and biological activity.,
Chem Pharm Bull (Tokyo), 2002

Pubmed ID: 11963993