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CHEBI:230555 - 25-hydroxy-16,17,23,24-tetradehydrovitamin d3 / 25-hydroxy-16,17,23,24-tetradehydrocholecalciferol

Default Structure
ChEBI IDCHEBI:230555
ChEBI Name25-hydroxy-16,17,23,24-tetradehydrovitamin d3 / 25-hydroxy-16,17,23,24-tetradehydrocholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H40O2
Net Charge0
Average Mass396.615
Monoisotopic Mass396.30283
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)C/C=C/C(C)(C)O)=CC[C@@H]12
InChIInChI=1S/C27H40O2/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/h6,11-12,14,16,20,23,25,28-29H,1,7-10,13,15,17-18H2,2-5H3/b16-6+,21-11+,22-12-/t20-,23+,25+,27-/m1/s1
InChIKeyBHWGGPXSQWTJKO-FRHDWKPBSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
25-hydroxy-16,17,23,24-tetradehydrovitamin d3 / 25-hydroxy-16,17,23,24-tetradehydrocholecalciferol (CHEBI:230555) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Manual XrefsDatabases
7826289ChemSpider
LMST03020100LIPID MAPS