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CHEBI:168197 - 1alpha,25-dihydroxy-24a-homo-22-thiavitamin D3 / 1alpha,25-dihydroxy-24a-homo-22-thiacholecalciferol

ChEBI IDCHEBI:168197
ChEBI Name1alpha,25-dihydroxy-24a-homo-22-thiavitamin D3 / 1alpha,25-dihydroxy-24a-homo-22-thiacholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O3S
Net Charge0
Average Mass448.713
Monoisotopic Mass448.30112
SMILES[H][C@@]12CC[C@]([H])([C@H](C)SCCCC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C27H44O3S/c1-18-21(16-22(28)17-25(18)29)10-9-20-8-6-14-27(5)23(11-12-24(20)27)19(2)31-15-7-13-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22+,23+,24-,25-,27+/m0/s1
InChIKeyKGKMGJWJMWAPLE-MWQBTWHKSA-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)
1alpha,25-dihydroxy-24a-homo-22-thiavitamin D3 / 1alpha,25-dihydroxy-24a-homo-22-thiacholecalciferol (CHEBI:168197) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-hydroxy-4-methylpentyl)sulanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Manual XrefsDatabases
LMST03020263LIPID MAPS
7826377ChemSpider