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CHEBI:73927 - 1α,25-dihydroxy-2β-(3-hydroxypropoxy)vitamin D3

ChEBI IDCHEBI:73927
ChEBI Name1α,25-dihydroxy-2β-(3-hydroxypropoxy)vitamin D3
Stars
ASCII Name1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3
DefinitionA hydroxycalciol that is calcitriol with a 3-hydroxypropoxy group at position 2.
Last Modified6 February 2020
Submittermwilliams
DownloadsMolfile
FormulaC30H50O5
Net Charge0
Average Mass490.725
Monoisotopic Mass490.36582
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)[C@@H](OCCCO)[C@H](O)C1=C
InChIInChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1
InChIKeyFZEXGDDBXLBRTD-AYIMTCTASA-N
Roles Classification
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
fat-soluble vitamin (role)  Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess.
ChEBI Ontology
Outgoing Relation(s)
1α,25-dihydroxy-2β-(3-hydroxypropoxy)vitamin D3 (CHEBI:73927) has functional parent calcitriol (CHEBI:17823)
1α,25-dihydroxy-2β-(3-hydroxypropoxy)vitamin D3 (CHEBI:73927) has role metabolite (CHEBI:25212)
1α,25-dihydroxy-2β-(3-hydroxypropoxy)vitamin D3 (CHEBI:73927) is a D3 vitamins (CHEBI:73558)
1α,25-dihydroxy-2β-(3-hydroxypropoxy)vitamin D3 (CHEBI:73927) is a hydroxycalciol (CHEBI:47042)
1α,25-dihydroxy-2β-(3-hydroxypropoxy)vitamin D3 (CHEBI:73927) is a tetrol (CHEBI:33573)
Incoming Relation(s)
1α,25-dihydroxy-2β-(1,3-dihydroxypropoxy)vitamin D3 (CHEBI:146141) has functional parent 1α,25-dihydroxy-2β-(3-hydroxypropoxy)vitamin D3 (CHEBI:73927)
IUPAC Name 
(1R,2R,3R,5Z,7E)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
Synonyms  Source
1α,25-dihydroxy-2β-(3-hydroxypropoxy)cholecalciferolLIPID MAPS
(5Z,7E)-(1R,2R,3R)-2-(3-hydroxypropoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triolLIPID MAPS
EldecalcitolChemIDplus
UniProt Name  Source
1α,25-dihydroxy-2β-(3-hydroxypropoxy)-cholecalciferolUniProt
Manual XrefsDatabases
LMST03020477LIPID MAPS
5169DrugCentral
Registry NumbersSources
Reaxys:7318752Reaxys
CAS:104121-92-8ChemIDplus