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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin d3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol
ChEBI ID CHEBI:230583
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H38O2
Net Charge 0
Average Mass 394.599
Monoisotopic Mass 394.28718
InChI InChI=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
InChIKey ZBBMFEWVLJKYSU-JQJQXOMGSA-N
SMILES O[C@@H]1C\C(=C\C=C/2\[C@H]3[C@](CCC2)(C(=CC3)[C@@H](CC#CC(O)(C)C)C)C)\C(CC1)=C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
7826281 ChemSpider
LMST03020091 LIPID MAPS
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