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CHEBI:47812 - (1S)-1,25-dihydroxy-24-oxocalciol

ChEBI IDCHEBI:47812
ChEBI Name(1S)-1,25-dihydroxy-24-oxocalciol
Stars
ASCII Name(1S)-1,25-dihydroxy-24-oxocalciol
Last Modified6 February 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC27H42O4
Net Charge0
Average Mass430.629
Monoisotopic Mass430.30831
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCC(=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/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,27-/m1/s1
InChIKeyBWFQMABKLLTETH-YGQRWWDYSA-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)-1,25-dihydroxy-24-oxocalciol (CHEBI:47812) has role human metabolite (CHEBI:77746)
(1S)-1,25-dihydroxy-24-oxocalciol (CHEBI:47812) is a hydroxycalciol (CHEBI:47042)
(1S)-1,25-dihydroxy-24-oxocalciol (CHEBI:47812) is a oxocalciol (CHEBI:47806)
(1S)-1,25-dihydroxy-24-oxocalciol (CHEBI:47812) is a tertiary α-hydroxy ketone (CHEBI:139592)
IUPAC Name 
(1S,3R,5Z,7E)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-24-one
Synonyms  Source
24-oxo-1α,25(OH)2D3ChEBI
24-oxo-1α,25-dihydroxyvitamin D3ChEBI
24-oxo-1α,25-dihydroxycholecalciferolChEBI
1,25-Dihydroxy-24-oxo-vitamin D3ChemIDplus
1,25-Dihydroxy-24-oxocholecalciferolChemIDplus
24-Kdhvd3ChemIDplus
UniProt Name  Source
(1S)-1,25-dihydroxy-24-oxocalciolUniProt
Manual XrefsDatabases
LMST03020186LIPID MAPS
Registry NumbersSources
Beilstein:6005336Beilstein
CAS:76338-50-6ChemIDplus