LIPID MAPS

Structure Database (LMSD)

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Common Name

1alpha,25-dihydroxy-2beta-(6-hydroxyhexyl)vitamin D3

Systematic Name

(5Z,7E)-(1S,2R,3R)-2-(6-hydroxyhexyl)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Synonyms

1alpha,25-dihydroxy-2beta-(6-hydroxyhexyl)cholecalciferol

LM ID

LMST03020534

Formula

C₃₃H₅₆O₄

Exact Mass

Calculate m/z

516.41786

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

MAINXJQGDLCPQQ-ALINLBMXSA-N

InChi (Click to copy)

InChI=1S/C33H56O4/c1-23(12-10-19-32(3,4)37)28-17-18-29-25(13-11-20-33(28,29)5)15-16-26-22-30(35)27(31(36)24(26)2)14-8-6-7-9-21-34/h15-16,23,27-31,34-37H,2,6-14,17-22H2,1,3-5H3/b25-15+,26-16-/t23-,27-,28-,29+,30-,31-,33-/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]1CCCCCCO

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