CHEBI:47813 - (1S)-1,23,25-trihydroxy-24-oxocalciol

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ChEBI Name (1S)-1,23,25-trihydroxy-24-oxocalciol
ChEBI ID CHEBI:47813
ChEBI ASCII Name (1S)-1,23,25-trihydroxy-24-oxocalciol
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information ZINC000096014967
Download Molfile XML SDF
Formula C27H42O5
Net Charge 0
Average Mass 446.61938
Monoisotopic Mass 446.30322
InChI InChI=1S/C27H42O5/c1-16(13-24(30)25(31)26(3,4)32)21-10-11-22-18(7-6-12-27(21,22)5)8-9-19-14-20(28)15-23(29)17(19)2/h8-9,16,20-24,28-30,32H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24?,27-/m1/s1
InChIKey ARRIBDAUGOLZSJ-QEEPAQDXSA-N
SMILES [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)C(=O)C(C)(C)O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (1S)-1,23,25-trihydroxy-24-oxocalciol (CHEBI:47813) has role human metabolite (CHEBI:77746)
(1S)-1,23,25-trihydroxy-24-oxocalciol (CHEBI:47813) is a hydroxycalciol (CHEBI:47042)
(1S)-1,23,25-trihydroxy-24-oxocalciol (CHEBI:47813) is a oxocalciol (CHEBI:47806)
(1S)-1,23,25-trihydroxy-24-oxocalciol (CHEBI:47813) is a secondary α-hydroxy ketone (CHEBI:2468)
(1S)-1,23,25-trihydroxy-24-oxocalciol (CHEBI:47813) is a tertiary α-hydroxy ketone (CHEBI:139592)
Synonyms Sources
(1S)-1,23,25-trihydroxy-24-oxocalciol UniProt
1,23,25-Tov ChemIDplus
1,23,25-Trihydroxy-24-oxo-vitamin D3 ChemIDplus
1,23,25-Trihydroxy-24-oxocholecalciferol ChemIDplus
23-hydroxy-24-oxocalcitriol ChEBI
24-oxo-1α,23,25(OH)3D3 ChEBI
24-oxo-1α,23,25-trihydroxyvitamin D3 ChEBI
24-oxo-23-hydroxycalcitriol ChEBI
Registry Numbers Types Sources
6011886 Beilstein Registry Number Beilstein
87147-48-6 CAS Registry Number ChemIDplus
Last Modified
06 February 2018