EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:187047 - 19-Nor-14,20-bisepi-23-yne-1,25 dihydroxyvitamin D3

ChEBI IDCHEBI:187047
ChEBI Name19-Nor-14,20-bisepi-23-yne-1,25 dihydroxyvitamin D3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H40O3
Net Charge0
Average Mass400.603
Monoisotopic Mass400.29775
SMILES[H][C@]12CC[C@]([H])([C@@H](C)CC#CC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1C[C@@H](O)C[C@H](O)C1
InChIInChI=1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21+,22+,23+,24+,26+/m0/s1
InChIKeyHHGRMHMXKPQNGF-ZCZQXKTASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
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)
19-Nor-14,20-bisepi-23-yne-1,25 dihydroxyvitamin D3 (CHEBI:187047) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
Manual XrefsDatabases
LMST03020645LIPID MAPS
8651540ChemSpider