Calcitriol

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Systematic / IUPAC Name: (1S,3R,5Z,7E)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol

ID: Reference1451

Other Names: 1α,25-Dihydroxycholecalciferol;
1α,25-Dihydroxyvitamin D3;
1,25-Dihydroxycholecalciferol;
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-Hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol;
Rocaltrol ; more

Formula: C27H44O3

Class: Endogenous Metabolites

Spectral Data

Calcitriol mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 213
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods ESI
Analyzers FT
Last Modification 12/3/2014 12:49:57 PM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
InChI Key GMRQFYUYWCNGIN-NKMMMXOESA-N
Canonical SMILES
CAS 32222063
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Other Names 1α,25-Dihydroxycholecalciferol;
1α,25-Dihydroxyvitamin D3;
1,25-Dihydroxycholecalciferol;
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-Hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol;
Rocaltrol;
Calcijex;
Topitriol;
Silkis;
Decostriol;
Soltriol;
Asentar;
9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1α,3β,5Z,7E)-;
(1S,3R,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol;
(5Z,7E)-(1S,3R)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol;
9,10-Seco(5Z,7E)-5,7,10(19)-cholestatriene-1α,3β,25-triol;
Toptriol

In Other Databases

PubChem 5280453
Wikipedia Calcitriol
ChemSpider 4444108
KEGG C01673; D00129
HMDb HMDB01903
ChEBI CHEBI:17823
ChEMBL CHEMBL846
LipidsMAPs LMST03020258