EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:230583 - 25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin d3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol

Default Structure
ChEBI IDCHEBI:230583
ChEBI Name25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin d3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H38O2
Net Charge0
Average Mass394.599
Monoisotopic Mass394.28718
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)CC#CC(C)(C)O)=CC[C@@H]12
InChIInChI=1S/C27H38O2/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,1,7-10,13,15,17-18H2,2-5H3/b21-11+,22-12-/t20-,23+,25+,27-/m1/s1
InChIKeyZBBMFEWVLJKYSU-JQJQXOMGSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin d3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol (CHEBI:230583) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(1S,3Z)-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]-4-methylidenecyclohexan-1-ol
Manual XrefsDatabases
7826281ChemSpider
LMST03020091LIPID MAPS