CHEBI:73929 - 1α,25-dihydroxy-2β-(4-hydroxybutoxy)vitamin D3

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ChEBI Name 1α,25-dihydroxy-2β-(4-hydroxybutoxy)vitamin D3
ChEBI ID CHEBI:73929
ChEBI ASCII Name 1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)vitamin D3
Definition A hydroxycalciol that is calcitriol with a 4-hydroxybutoxy group at position 2.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C31H52O5
Net Charge 0
Average Mass 504.74160
Monoisotopic Mass 504.38147
InChI InChI=1S/C31H52O5/c1-21(10-8-16-30(3,4)35)25-14-15-26-23(11-9-17-31(25,26)5)12-13-24-20-27(33)29(28(34)22(24)2)36-19-7-6-18-32/h12-13,21,25-29,32-35H,2,6-11,14-20H2,1,3-5H3/b23-12+,24-13-/t21-,25-,26+,27-,28-,29-,31-/m1/s1
InChIKey WONSAWOUOLMNHF-FCDOGPSYSA-N
SMILES [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](OCCCCO)[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O
Roles Classification
Biological Role(s): 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.
(via vitamin D )
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ChEBI Ontology
Outgoing 1α,25-dihydroxy-2β-(4-hydroxybutoxy)vitamin D3 (CHEBI:73929) has functional parent calcitriol (CHEBI:17823)
1α,25-dihydroxy-2β-(4-hydroxybutoxy)vitamin D3 (CHEBI:73929) has role metabolite (CHEBI:25212)
1α,25-dihydroxy-2β-(4-hydroxybutoxy)vitamin D3 (CHEBI:73929) is a D3 vitamins (CHEBI:73558)
1α,25-dihydroxy-2β-(4-hydroxybutoxy)vitamin D3 (CHEBI:73929) is a hydroxycalciol (CHEBI:47042)
1α,25-dihydroxy-2β-(4-hydroxybutoxy)vitamin D3 (CHEBI:73929) is a tetrol (CHEBI:33573)
IUPAC Name
(1R,2R,3R,5Z,7E)-2-(4-hydroxybutoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
Manual Xref Database
LMST03020508 LIPID MAPS
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Registry Number Type Source
7837341 Reaxys Registry Number Reaxys
Last Modified
25 September 2013