LIPID MAPS

Structure Database (LMSD)

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Common Name

1alpha,25-dihydroxy-24-oxo-22-oxavitamin D3

Systematic Name

(5Z,7E)-(1S,3R)-1,3,25-trihydroxy-22-oxa-9,10-seco-5,7,10(19)-cholestatrien-24-one

Synonyms

1alpha,25-dihydroxy-24-oxo-22-oxacholecalciferol

LM ID

LMST03020039

Formula

C₂₆H₄₀O₅

Exact Mass

Calculate m/z

432.287575

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

MJJSZBKMWZFDAD-NQZCJAQVSA-N

InChi (Click to copy)

InChI=1S/C26H40O5/c1-16-19(13-20(27)14-23(16)28)9-8-18-7-6-12-26(5)21(10-11-22(18)26)17(2)31-15-24(29)25(3,4)30/h8-9,17,20-23,27-28,30H,1,6-7,10-15H2,2-5H3/b18-8+,19-9-/t17-,20+,21+,22-,23-,26+/m0/s1

SMILES (Click to copy)

[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])OCC(=O)C(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)

Synthetic studies of vitamin D analogs. XXII. Synthesis and antiproliferation activity of putative metabolites of 1 alpha, 25-dihydroxy-22-oxavitamin D3.,
Chem Pharm Bull (Tokyo), 1996

Pubmed ID: 8996858