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Structure Database (LMSD)

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Common Name

1alpha,25-dihydroxy-2beta-(5-hydroxypentyl)vitamin D3

Systematic Name

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

Synonyms

1alpha,25-dihydroxy-2beta-(5-hydroxypentyl)cholecalciferol

LM ID

LMST03020523

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)

GOUXUJYDTKDTAL-SYGLRRGUSA-N

InChi (Click to copy)

InChI=1S/C32H54O4/c1-22(11-9-18-31(3,4)36)27-16-17-28-24(12-10-19-32(27,28)5)14-15-25-21-29(34)26(30(35)23(25)2)13-7-6-8-20-33/h14-15,22,26-30,33-36H,2,6-13,16-21H2,1,3-5H3/b24-14+,25-15-/t22-,26-,27-,28+,29-,30+,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(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)[C@H]1CCCCCO

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