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CHEBI:173228 - 1alpha,25-dihydroxy-3alpha-methyl-3-deoxyvitamin D3 /1alpha,25-dihydroxy-3alpha-methyl-3-deoxycholecalciferol

ChEBI IDCHEBI:173228
ChEBI Name1alpha,25-dihydroxy-3alpha-methyl-3-deoxyvitamin D3 /1alpha,25-dihydroxy-3alpha-methyl-3-deoxycholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H46O2
Net Charge0
Average Mass414.674
Monoisotopic Mass414.34978
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@H](C)C[C@H](O)C1=C
InChIInChI=1S/C28H46O2/c1-19-17-23(21(3)26(29)18-19)12-11-22-10-8-16-28(6)24(13-14-25(22)28)20(2)9-7-15-27(4,5)30/h11-12,19-20,24-26,29-30H,3,7-10,13-18H2,1-2,4-6H3/b22-11+,23-12-/t19-,20+,24+,25-,26-,28+/m0/s1
InChIKeyCFTBOPSKSDQDCX-RBYOMADFSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) feces (BTO:0000440) MetaboLights (MTBLS2721)
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-3alpha-methyl-3-deoxyvitamin D3 /1alpha,25-dihydroxy-3alpha-methyl-3-deoxycholecalciferol (CHEBI:173228) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1S,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol
Manual XrefsDatabases
LMST03020336LIPID MAPS
4446864ChemSpider