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CHEBI:186983 - 1alpha-hydroxy-26,27-dimethylvitamin D3

ChEBI IDCHEBI:186983
ChEBI Name1alpha-hydroxy-26,27-dimethylvitamin D3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H48O2
Net Charge0
Average Mass428.701
Monoisotopic Mass428.36543
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(CC)CC)[C@@]1(C)CCC/C2=C\C=C1/C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C29H48O2/c1-6-22(7-2)11-8-10-20(3)26-15-16-27-23(12-9-17-29(26,27)5)13-14-24-18-25(30)19-28(31)21(24)4/h13-14,20,22,25-28,30-31H,4,6-12,15-19H2,1-3,5H3/b23-13+,24-14+/t20-,25-,26-,27+,28+,29-/m1/s1
InChIKeyQFGMSRFTMOGGMD-JZMDIGCNSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
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-hydroxy-26,27-dimethylvitamin D3 (CHEBI:186983) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-ethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol