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CHEBI:191278 - (5Z)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide

ChEBI IDCHEBI:191278
ChEBI Name(5Z)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H42O3S
Net Charge0
Average Mass434.686
Monoisotopic Mass434.28547
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1/C[S@@](=O)C[C@H](O)C1=C
InChIInChI=1S/C26H42O3S/c1-18(8-6-14-25(3,4)28)22-12-13-23-20(9-7-15-26(22,23)5)10-11-21-16-30(29)17-24(27)19(21)2/h10-11,18,22-24,27-28H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11+/t18-,22-,23+,24+,26-,30-/m1/s1
InChIKeyWOGXXUYWQKFSGA-UGMXJWQDSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) hTERT-RPE1 cell (BTO:0004790) MetaboLights (MTBLS682)
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)
(5Z)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide (CHEBI:191278) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-1-oxothian-3-ol
Manual XrefsDatabases
LMST03020051LIPID MAPS
24823338ChemSpider