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CHEBI:183005 - 25-hydroxy-16,17-didehydrovitamin D3 / 25-hydroxy-16,17-didehydrocholecalciferol

ChEBI IDCHEBI:183005
ChEBI Name25-hydroxy-16,17-didehydrovitamin D3 / 25-hydroxy-16,17-didehydrocholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42O2
Net Charge0
Average Mass398.631
Monoisotopic Mass398.31848
SMILES[H][C@@]12CC=C([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)CCC1=C
InChIInChI=1S/C27H42O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,14,20,23,25,28-29H,1,6-10,13,15-18H2,2-5H3/b21-11+,22-12-/t20-,23+,25+,27-/m1/s1
InChIKeyKUUGNMDWOAKHHG-JQJQXOMGSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) Esophagus (BTO:0000959) MetaboLights (MTBLS3014)
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-didehydrovitamin D3 / 25-hydroxy-16,17-didehydrocholecalciferol (CHEBI:183005) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Manual XrefsDatabases
4446774ChemSpider
LMST03020155LIPID MAPS