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CHEBI:191264 - 25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3

ChEBI IDCHEBI:191264
ChEBI Name25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H37FO2
Net Charge0
Average Mass412.589
Monoisotopic Mass412.27776
SMILES[H][C@@]12CC=C([C@H](C)CC#CC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](F)C1=C
InChIInChI=1S/C27H37FO2/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(28)19(21)2/h10-12,18,22,24-25,29-30H,2,7-9,13,15-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,24+,25+,27-/m1/s1
InChIKeyNKOYFZVBKCJNED-RQJQXFIZSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) hTERT-RPE1 cell (BTO:0004790) MetaboLights (MTBLS682)
Roles Classification
Biological Role:
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)
25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 (CHEBI:191264) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-luoro-4-methylidenecyclohexan-1-ol
Manual XrefsDatabases
7826275ChemSpider
LMST03020084LIPID MAPS