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CHEBI:169586 - (6RS)-22-oxo-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-oxo-23,24,25,26,27-pentanorcholecalciferol 6,19-sulfur dioxide adduct

ChEBI IDCHEBI:169586
ChEBI Name(6RS)-22-oxo-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-oxo-23,24,25,26,27-pentanorcholecalciferol 6,19-sulfur dioxide adduct
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H32O4S
Net Charge0
Average Mass392.561
Monoisotopic Mass392.20213
SMILES[H][C@@]12CC[C@]([H])([C@H](C)C=O)[C@@]1(C)CCC/C2=C\C1C2=C(CC[C@H](O)C2)CS1(=O)=O
InChIInChI=1S/C22H32O4S/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/h10,12,14,17,19-21,24H,3-9,11,13H2,1-2H3/b15-10+/t14-,17+,19-,20+,21?,22-/m1/s1
InChIKeyQPAPCSSCGKZVEI-RMZXUFQGSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
(6RS)-22-oxo-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-oxo-23,24,25,26,27-pentanorcholecalciferol 6,19-sulfur dioxide adduct (CHEBI:169586) is a organosulfur heterocyclic compound (CHEBI:38106)
IUPAC Name 
(2S)-2-[(1R,3aS,4E,7aR)-4-[[(6S)-6-hydroxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-1-yl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanal
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