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CHEBI:178539 - 1alpha-hydroxy-18-(4-hydroxy-4-methylpentyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-18-(4-hydroxy-4-methylpentyloxy)-23,24,25,26,27-pentanorcholecalciferol

ChEBI IDCHEBI:178539
ChEBI Name1alpha-hydroxy-18-(4-hydroxy-4-methylpentyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-18-(4-hydroxy-4-methylpentyloxy)-23,24,25,26,27-pentanorcholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H46O4
Net Charge0
Average Mass446.672
Monoisotopic Mass446.33961
SMILES[H][C@@]12CC[C@H](C(C)C)[C@@]1(COCCCC(C)(C)O)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C28H46O4/c1-19(2)24-11-12-25-21(9-10-22-16-23(29)17-26(30)20(22)3)8-6-14-28(24,25)18-32-15-7-13-27(4,5)31/h9-10,19,23-26,29-31H,3,6-8,11-18H2,1-2,4-5H3/b21-9+,22-10-/t23-,24-,25+,26+,28+/m1/s1
InChIKeyHGAXPRRONVFXKS-NBCLANQFSA-N
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-18-(4-hydroxy-4-methylpentyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-18-(4-hydroxy-4-methylpentyloxy)-23,24,25,26,27-pentanorcholecalciferol (CHEBI:178539) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aS)-7a-[(4-hydroxy-4-methylpentoxy)methyl]-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
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