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The Prescription of Drugs Ontology
| Preferred Name | Calcitriol | |
| Synonyms |
5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL 1alpha,25(OH)2D3 1alpha,25-dihydroxycholecalciferol 1alpha,25-dihydroxyvitamin D3 1-alpha-25-Dihydroxyvitamin D3 calcitriolum (1alpha,3beta,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 (1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol 1,25-DHCC Calcijex Decostriol Rocaltrol calcitriol (1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol Calcitriol |
|
| Definitions |
A hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group. It is the active form of vitamin D3, produced fom calciol via hydoxylation in the liver to form calcidiol, which is subsequently oxidised in the kidney to give calcitriol. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_17823 |
|
| alternative term |
5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL 1alpha,25(OH)2D3 1alpha,25-dihydroxycholecalciferol 1alpha,25-dihydroxyvitamin D3 1-alpha-25-Dihydroxyvitamin D3 calcitriolum (1alpha,3beta,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 (1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol 1,25-DHCC Calcijex Decostriol Rocaltrol calcitriol (1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol Calcitriol
|
|
| bearer_of |
http://purl.obolibrary.org/obo/CHEBI_35610 http://purl.obolibrary.org/obo/CHEBI_50846 http://purl.obolibrary.org/obo/CHEBI_50646 http://purl.obolibrary.org/obo/CHEBI_38807 http://purl.obolibrary.org/obo/CHEBI_38808 http://purl.obolibrary.org/obo/CHEBI_77746 http://purl.obolibrary.org/obo/CHEBI_75771 http://purl.obolibrary.org/obo/CHEBI_50748 http://purl.obolibrary.org/obo/CHEBI_24621 |
|
| charge |
0
|
|
| database_cross_reference |
PMID:19429426 PMID:10217585 KEGG:D00129 Wikipedia:Calcitriol PMID:6687801 PDBeChem:VDX LIPID_MAPS_instance:LMST03020258 Reaxys:2227647 PMID:15928596 MetaCyc:CALCITRIOL DrugBank:DB00136 PMID:23103122 Beilstein:2227647 KEGG:C01673 PMID:20599255 Drug_Central:466 PMID:22905919 CAS:32222-06-3 PMID:23144765
|
|
| formula |
C27H44O3
|
|
| has role |
http://purl.obolibrary.org/obo/CHEBI_35610 http://purl.obolibrary.org/obo/CHEBI_50846 http://purl.obolibrary.org/obo/CHEBI_50646 http://purl.obolibrary.org/obo/CHEBI_38807 http://purl.obolibrary.org/obo/CHEBI_38808 http://purl.obolibrary.org/obo/CHEBI_77746 http://purl.obolibrary.org/obo/CHEBI_75771 http://purl.obolibrary.org/obo/CHEBI_50748 http://purl.obolibrary.org/obo/CHEBI_24621 |
|
| has_alternative_id |
CHEBI:19209 CHEBI:13932 CHEBI:46435 CHEBI:3307
|
|
| has_exact_synonym |
(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol Calcitriol calcitriol
|
|
| has_obo_namespace |
chebi_ontology
|
|
| has_related_synonym |
5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL 1alpha,25(OH)2D3 1alpha,25-dihydroxycholecalciferol 1alpha,25-dihydroxyvitamin D3 1-alpha-25-Dihydroxyvitamin D3 calcitriolum (1alpha,3beta,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 (1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol 1,25-DHCC Calcijex Decostriol Rocaltrol calcitriol
|
|
| has_RxCUI |
1894
|
|
| id |
CHEBI:17823
|
|
| in_subset | ||
| 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
|
|
| inchikey |
GMRQFYUYWCNGIN-NKMMMXOESA-N
|
|
| label |
Calcitriol calcitriol
|
|
| mass |
416.63646
|
|
| monoisotopicmass |
416.32905
|
|
| notation |
CHEBI:17823
|
|
| prefixIRI |
CHEBI:17823
|
|
| prefLabel |
Calcitriol
|
|
| smiles |
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O
|
|
| textual definition |
A hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group. It is the active form of vitamin D3, produced fom calciol via hydoxylation in the liver to form calcidiol, which is subsequently oxidised in the kidney to give calcitriol.
|
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_27136 |
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