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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 18-acetoxy-1α-hydroxyvitamin D3
ChEBI ID CHEBI:73906
ChEBI ASCII Name 18-acetoxy-1alpha-hydroxyvitamin D3
Definition A hydroxycalciol that is calciol with an additional hydroxy group at position C-1 and an acetoxy group at C-18.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C29H46O4
Net Charge 0
Average Mass 458.67310
Monoisotopic Mass 458.33961
InChI InChI=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
InChIKey PXVFRWYXTUOPCC-JORAJEIRSA-N
SMILES [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12COC(C)=O)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
(5Z,7E)-(1S,3R)-18-acetoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol LIPID MAPS
18-acetoxy-1α-hydroxycholecalciferol LIPID MAPS
Manual Xref Database
LMST03020409 LIPID MAPS
View more database links
Registry Number Type Source
5835222 Reaxys Registry Number Reaxys
Last Modified
25 September 2013