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CHEBI:169923 - (6R)-vitamin D2 6,19-sulfur dioxide adduct / (6R)-ergocalciferol 6,19-sulfur dioxide adduct

ChEBI IDCHEBI:169923
ChEBI Name(6R)-vitamin D2 6,19-sulfur dioxide adduct / (6R)-ergocalciferol 6,19-sulfur dioxide adduct
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H44O3S
Net Charge0
Average Mass460.724
Monoisotopic Mass460.30112
SMILES[H][C@@]12CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CCC/C2=C\[C@@H]1C2=C(CC[C@H](O)C2)CS1(=O)=O
InChIInChI=1S/C28H44O3S/c1-18(2)19(3)8-9-20(4)25-12-13-26-21(7-6-14-28(25,26)5)15-27-24-16-23(29)11-10-22(24)17-32(27,30)31/h8-9,15,18-20,23,25-27,29H,6-7,10-14,16-17H2,1-5H3/b9-8+,21-15+/t19-,20+,23-,25+,26-,27+,28+/m0/s1
InChIKeyLYTLCKCMCADGOA-BXKIDZFASA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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)
(6R)-vitamin D2 6,19-sulfur dioxide adduct / (6R)-ergocalciferol 6,19-sulfur dioxide adduct (CHEBI:169923) is a vitamin D (CHEBI:27300)
IUPAC Name 
(3R,5S)-3-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-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
Manual XrefsDatabases
LMST03010034LIPID MAPS
7826177ChemSpider