CHEBI:230762 - 26,27-diethyl-1alpha,25-dihydroxy-22-thiavitamin d3 / 26,27-diethyl-1alpha,25-dihydroxy-22-thiacholecalciferol

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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 26,27-diethyl-1alpha,25-dihydroxy-22-thiavitamin d3 / 26,27-diethyl-1alpha,25-dihydroxy-22-thiacholecalciferol
ChEBI ID CHEBI:230762
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C30H50O3S
Net Charge 0
Average Mass 490.790
Monoisotopic Mass 490.34807
InChI InChI=1S/C30H50O3S/c1-6-14-30(33,15-7-2)17-18-34-22(4)26-12-13-27-23(9-8-16-29(26,27)5)10-11-24-19-25(31)20-28(32)21(24)3/h10-11,22,25-28,31-33H,3,6-9,12-20H2,1-2,4-5H3/b23-10+,24-11-/t22-,25+,26+,27-,28-,29+/m0/s1
InChIKey DHHHZPHUXCNBHF-ITTRCMFSSA-N
SMILES S([C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)C)C)CCC(O)(CCC)CCC
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 26,27-diethyl-1alpha,25-dihydroxy-22-thiavitamin d3 / 26,27-diethyl-1alpha,25-dihydroxy-22-thiacholecalciferol (CHEBI:230762) is a organic molecular entity (CHEBI:50860)
IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-propylhexyl)sulanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
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