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Structure Database (LMSD)

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Common Name

1alpha,25-dihydroxy-2beta-(4-hydroxybutyl)vitamin D3

Systematic Name

(5Z,7E)-(1S,2R,3R)-2-(4-hydroxybutyl)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Synonyms

1alpha,25-dihydroxy-2beta-(4-hydroxybutyl)cholecalciferol

LM ID

LMST03020501

Formula

C₃₁H₅₂O₄

Exact Mass

Calculate m/z

488.38656

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

BCDZYLNIANLXGJ-YZITXLJHSA-N

InChi (Click to copy)

InChI=1S/C31H52O4/c1-21(10-8-17-30(3,4)35)26-15-16-27-23(11-9-18-31(26,27)5)13-14-24-20-28(33)25(12-6-7-19-32)29(34)22(24)2/h13-14,21,25-29,32-35H,2,6-12,15-20H2,1,3-5H3/b23-13+,24-14-/t21-,25-,26-,27+,28-,29-,31-/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(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)[C@H]1CCCCO

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

synthetic construct (#32630)

Synthetic studies of vitamin D analogs. XXIV. Synthesis of active vitamin D3 analogs substituted at the 2 beta-position and their preventive effects on bone mineral loss in ovariectomized rats.,
Chem Pharm Bull (Tokyo), 1997

Pubmed ID: 9353890