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Structure Database (LMSD)

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Common Name

1alpha-hydroxy-2beta-(5-hydroxypentoxy)vitamin D3

Systematic Name

(5Z,7E)-(1R,2R,3R)-2-(5-hydroxypentoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol

Synonyms

1alpha-hydroxy-2beta-(5-hydroxypentoxy)cholecalciferol

LM ID

LMST03020522

Formula

C₃₂H₅₄O₄

Exact Mass

Calculate m/z

502.40221

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

YXMNIRSKBIHHNP-CHOXOBMVSA-N

InChi (Click to copy)

InChI=1S/C32H54O4/c1-22(2)11-9-12-23(3)27-16-17-28-25(13-10-18-32(27,28)5)14-15-26-21-29(34)31(30(35)24(26)4)36-20-8-6-7-19-33/h14-15,22-23,27-31,33-35H,4,6-13,16-21H2,1-3,5H3/b25-14+,26-15-/t23-,27-,28+,29-,30+,31-,32-/m1/s1

SMILES (Click to copy)

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

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

synthetic construct (#32630)

Synthetic studies of vitamin D analogues. XIV. Synthesis and calcium regulating activity of vitamin D3 analogues bearing a hydroxyalkoxy group at the 2 beta-position.,
Chem Pharm Bull (Tokyo), 1993

Pubmed ID: 8396500