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CHEBI:178540 - 1alpha,25-dihydroxy-26,27-dimethyl-20,21-didehydro-23-oxavitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-20,21-didehydro-23-oxacholecalciferol

Default Structure
ChEBI IDCHEBI:178540
ChEBI Name1alpha,25-dihydroxy-26,27-dimethyl-20,21-didehydro-23-oxavitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-20,21-didehydro-23-oxacholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H46O4
Net Charge0
Average Mass446.672
Monoisotopic Mass446.33961
SMILES[H][C@@]12CC[C@]([H])([C@H](C)COCC(O)(CC)CC)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C28H46O4/c1-6-28(31,7-2)18-32-17-19(3)24-12-13-25-21(9-8-14-27(24,25)5)10-11-22-15-23(29)16-26(30)20(22)4/h10-11,19,23-26,29-31H,4,6-9,12-18H2,1-3,5H3/b21-10+,22-11-/t19-,23-,24-,25+,26+,27-/m1/s1
InChIKeyBYZUAVKYSRYSQA-WURITPQDSA-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,25-dihydroxy-26,27-dimethyl-20,21-didehydro-23-oxavitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-20,21-didehydro-23-oxacholecalciferol (CHEBI:178540) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-ethyl-2-hydroxybutoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
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