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CHEBI:191266 - (6RS)-22-hydroxy-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct

ChEBI IDCHEBI:191266
ChEBI Name(6RS)-22-hydroxy-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H34O4S
Net Charge0
Average Mass394.577
Monoisotopic Mass394.21778
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CO)[C@@]1(C)CCC/C2=C\C1C2=C(CC[C@H](O)C2)CS1(=O)=O
InChIInChI=1S/C22H34O4S/c1-14(12-23)19-7-8-20-15(4-3-9-22(19,20)2)10-21-18-11-17(24)6-5-16(18)13-27(21,25)26/h10,14,17,19-21,23-24H,3-9,11-13H2,1-2H3/b15-10+/t14-,17+,19-,20+,21?,22-/m1/s1
InChIKeyZMPGFJMASMWZRK-RMZXUFQGSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) hTERT-RPE1 cell (BTO:0004790) MetaboLights (MTBLS682)
ChEBI Ontology
Outgoing Relation(s)
(6RS)-22-hydroxy-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct (CHEBI:191266) is a organosulfur heterocyclic compound (CHEBI:38106)
IUPAC Name 
(5S)-3-[(E)-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-ol
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