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CHEBI:73923 - (24R)-1α,24-dihydroxy-22-oxavitamin D3

ChEBI IDCHEBI:73923
ChEBI Name(24R)-1α,24-dihydroxy-22-oxavitamin D3
Stars
ASCII Name(24R)-1alpha,24-dihydroxy-22-oxavitamin D3
DefinitionA hydroxy seco-steroid that is calciol with C-22 replaced with an oxygen atom, and additional hydroxy groups at positions 1 and 24.
Last Modified27 September 2013
Submittermwilliams
DownloadsMolfile
FormulaC26H42O4
Net Charge0
Average Mass418.618
Monoisotopic Mass418.30831
SMILES[H][C@@]12CC[C@]([H])([C@H](C)OC[C@H](O)C(C)C)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C26H42O4/c1-16(2)25(29)15-30-18(4)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(27)14-24(28)17(20)3/h8-9,16,18,21-25,27-29H,3,6-7,10-15H2,1-2,4-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,25-,26+/m0/s1
InChIKeyQBLPQGCPHVNTFS-KJWIQCNYSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
(24R)-1α,24-dihydroxy-22-oxavitamin D3 (CHEBI:73923) has functional parent calciol (CHEBI:28940)
(24R)-1α,24-dihydroxy-22-oxavitamin D3 (CHEBI:73923) has role metabolite (CHEBI:25212)
(24R)-1α,24-dihydroxy-22-oxavitamin D3 (CHEBI:73923) is a ether (CHEBI:25698)
(24R)-1α,24-dihydroxy-22-oxavitamin D3 (CHEBI:73923) is a hydroxy seco-steroid (CHEBI:36853)
(24R)-1α,24-dihydroxy-22-oxavitamin D3 (CHEBI:73923) is a triol (CHEBI:27136)
IUPAC Name 
(1S,3R,5Z,7E,9ξ,20S)-20-{[(2R)-2-hydroxy-3-methylbutyl]oxy}-9,10-secopregna-5,7,10-triene-1,3-diol
Synonyms  Source
(24R)-1α,24-dihydroxy-22-oxacholecalciferolLIPID MAPS
(5Z,7E)-(1S,3R,24R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triolLIPID MAPS
Manual XrefsDatabases
LMST03020056LIPID MAPS
Registry NumbersSources
Reaxys:6690416Reaxys