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CHEBI:168232 - (20S)-1alpha,20-dihydroxy-22,23,24,25,26,27-hexanorvitamin D3 / (20S)-1alpha,20-dihydroxy-22,23,24,25,26,27-hexanorcholecalciferol

ChEBI IDCHEBI:168232
ChEBI Name(20S)-1alpha,20-dihydroxy-22,23,24,25,26,27-hexanorvitamin D3 / (20S)-1alpha,20-dihydroxy-22,23,24,25,26,27-hexanorcholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H32O3
Net Charge0
Average Mass332.484
Monoisotopic Mass332.23514
SMILES[H][C@@]12CC[C@]([H])([C@H](C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C21H32O3/c1-13-16(11-17(23)12-20(13)24)7-6-15-5-4-10-21(3)18(14(2)22)8-9-19(15)21/h6-7,14,17-20,22-24H,1,4-5,8-12H2,2-3H3/b15-6+,16-7-/t14-,17+,18+,19-,20-,21+/m0/s1
InChIKeyCXIVGZGQIJYTJJ-ASKVEJKVSA-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)
(20S)-1alpha,20-dihydroxy-22,23,24,25,26,27-hexanorvitamin D3 / (20S)-1alpha,20-dihydroxy-22,23,24,25,26,27-hexanorcholecalciferol (CHEBI:168232) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-hydroxyethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Manual XrefsDatabases
7826206ChemSpider
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