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

ChEBI IDCHEBI:47813
ChEBI Name(1S)-1,23,25-trihydroxy-24-oxocalciol
Stars
ASCII Name(1S)-1,23,25-trihydroxy-24-oxocalciol
Last Modified6 February 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC27H42O5
Net Charge0
Average Mass446.628
Monoisotopic Mass446.30322
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CC(O)C(=O)C(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=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
InChIKeyARRIBDAUGOLZSJ-QEEPAQDXSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
(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  Source
24-oxo-1α,23,25(OH)3D3ChEBI
24-oxo-1α,23,25-trihydroxyvitamin D3ChEBI
1,23,25-Trihydroxy-24-oxo-vitamin D3ChemIDplus
1,23,25-TovChemIDplus
1,23,25-Trihydroxy-24-oxocholecalciferolChemIDplus
23-hydroxy-24-oxocalcitriolChEBI
UniProt Name  Source
(1S)-1,23,25-trihydroxy-24-oxocalciolUniProt
Registry NumbersSources
Beilstein:6011886Beilstein
CAS:87147-48-6ChemIDplus