LIPID MAPS

Structure Database (LMSD)

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Common Name

paricalcitol

Systematic Name

(1R,3R,7E)-17β-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-9,10-secoestra-5,7-diene-1,3-diol

Synonyms

19-Nor-1alpha,25-dihydroxyvitamin D2
Paricalcitol

LM ID

LMST04030163

Formula

C₂₇H₄₄O₃

Exact Mass

Calculate m/z

416.329045

Sum Composition

ST 27:2;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

synthetic construct (#32630)

A new analog of calcitriol, 19-nor-1,25-(OH)2D2, suppresses parathyroid hormone secretion in uremic rats in the absence of hypercalcemia.,
Am J Kidney Dis, 1995

Pubmed ID: 7485144

String Representations

InChiKey (Click to copy)

BPKAHTKRCLCHEA-UBFJEZKGSA-N

InChi (Click to copy)

InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1

SMILES (Click to copy)

C1CC/C(=C\C=C2\C[C@H](C[C@H](O)C\2)O)/[C@]2([H])CC[C@]([H])([C@@H](/C=C/[C@H](C)C(O)(C)C)C)[C@]21C