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CHEBI:73906 - 18-acetoxy-1α-hydroxyvitamin D3

ChEBI IDCHEBI:73906
ChEBI Name18-acetoxy-1α-hydroxyvitamin D3
Stars
ASCII Name18-acetoxy-1alpha-hydroxyvitamin D3
DefinitionA hydroxycalciol that is calciol with an additional hydroxy group at position C-1 and an acetoxy group at C-18.
Last Modified25 September 2013
Submittermwilliams
DownloadsMolfile
FormulaC29H46O4
Net Charge0
Average Mass458.683
Monoisotopic Mass458.33961
SMILES[H][C@]1([C@]([H])(C)CCCC(C)C)CC[C@@]2([H])/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12COC(C)=O
InChIInChI=1S/C29H46O4/c1-19(2)8-6-9-20(3)26-13-14-27-23(10-7-15-29(26,27)18-33-22(5)30)11-12-24-16-25(31)17-28(32)21(24)4/h11-12,19-20,25-28,31-32H,4,6-10,13-18H2,1-3,5H3/b23-11+,24-12-/t20-,25-,26-,27+,28+,29+/m1/s1
InChIKeyPXVFRWYXTUOPCC-JORAJEIRSA-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)
18-acetoxy-1α-hydroxyvitamin D3 (CHEBI:73906) has role metabolite (CHEBI:25212)
18-acetoxy-1α-hydroxyvitamin D3 (CHEBI:73906) is a D3 vitamins (CHEBI:73558)
18-acetoxy-1α-hydroxyvitamin D3 (CHEBI:73906) is a diol (CHEBI:23824)
18-acetoxy-1α-hydroxyvitamin D3 (CHEBI:73906) is a hydroxycalciol (CHEBI:47042)
IUPAC Name 
(1S,3R,5Z,7E)-1,3-dihydroxy-9,10-secocholesta-5,7,10-trien-18-yl acetate
Synonyms  Source
(5Z,7E)-(1S,3R)-18-acetoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3-diolLIPID MAPS
18-acetoxy-1α-hydroxycholecalciferolLIPID MAPS
Manual XrefsDatabases
LMST03020409LIPID MAPS
Registry NumbersSources
Reaxys:5835222Reaxys